<h1 align="center">Set of Individual Molecules </h1>
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<P ALIGN="LEFT"> <PRE>          #         GUI         Species </PRE> <font face="Courier New">
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H                 
        hydrogen, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  365.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Hydrogen, cation
H                 
        hydrogen, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Hydrogen, atom
H2                
        h2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen (Geo)
H2                
        hydrogen
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Element in its standard state.
REF: <B>I.P.:</B>   15.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hydrogen
He                
        helium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Helium, atom
Li                
        lithium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  163.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Lithium, cation
Li                
        lithium, 2p(u) 2s(0) 2p(1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   81.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Lithium, 2P(u) 2s(0) 2p(1)
Li                
        lithium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Lithium, atom
HLi               
        lihr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium hydride (Geo)
HLi               
        lithium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    5.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Lithium hydride
HeLi              
        helir
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium lithium cation (Geo)
Li2               
        li2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium, dimer (Geo)
Li2               
        lithium dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. H. Wu, J. Chem. Phys., 91, 546 (1989).
Lithium dimer
Be                
        beryllium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   77.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Beryllium, atom
HBe               
        beh_cat_r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium hydride, cation (Geo)
HBe               
        beryllium hydride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  276.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium hydride, cation
HBe               
        behr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium hydride (Geo)
HBe               
        beryllium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Beryllium hydride
H2Be              
        beryllium dihydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium dihydride
HLiBe             
        libehr
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
LiBeH (Geo)
HLiBe             
        lithium beryllium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Lithium beryllium hydride
Be2               
        beryllium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  152.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium, dimer
B                 
        boron, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  229.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Boron, cation
B                 
        Boron, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Boron, atom
HB                
        bhr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BH (Geo)
HB                
        borane(1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  107.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Thomson, F. W. Dalby, Can J. Phys., 47, 1155 (1969).
Borane(1)
H2B               
        bh2r
REF: <B> REF: </B> G. Herzberg, J. W. C. Johns, Proc. R. Soc. London, Ser. A., 298, 142 (1967).
BH2 (Geo)
H2B               
        borane(2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   81.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Borane(2)
H3B               
        borane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Borane
B2                
        b2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron dimer (Geo)
B2                
        boron dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  198.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron dimer
H4B2              
        b2h4c2vr
REF: <B> REF: </B> L. A. Curtiss, J. A. Pople, J. Chem. Phys., 90, 4314 (1989).
B2H4 (C2v) (Geo)
H4B2              
        diborane(4)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> L. A. Curtiss, J. A. Pople, J. Chem. Phys., 90, 4314 (1989).
Diborane(4)
H6B2              
        b2h6r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Diborane (Geo)
H6B2              
        diborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Diborane
H10B4             
        b4h10r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
B4H10 (Geo)
H10B4             
        tetraborane(10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. R. Weaver, C. W. Hertsch, R. W. Parry, J. Chem. Phys, 30, 1075 (1959).
REF: <B>I.P.:</B>   11.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Lloyd, N. Lynaugh, P. J. Roberts, M. F. Guest, J. Chem. Soc. Faraday Trans. 1, 1382 (1975).
Tetraborane(10)
H9B5              
        b5h9r
REF: <B> REF: </B> D. Schwock, A. B. Burg, R. A. Beaudet, Inorg. Chem. 16, 3219 (1977).
B5H9 (Geo)
H9B5              
        pentaborane(9)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Lloyd, N. Lynaugh, P. J. Roberts, M. F. Guest, J. Chem. Soc. Faraday Trans. 1, 1382 (1975).
Pentaborane(9)
H11B5             
        b5h11r
REF: <B> REF: </B> E. Switkes, I. R. Epstein, J. A. Tossell, R. M. Stevens, W. N. Lipscomb, J. Am. Chem. Soc., 92, 3837 (1970).
B5H11 (Geo)
H11B5             
        pentaborane(11)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Guest, J. B. Pedley, M. Horn, J. Chem. Thermodyn., 1, 345 (1969).
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Pentaborane(11)
H10B6             
        b6h10r
REF: <B> REF: </B> nI. R. Epstein, J. A. Tossell, E. Switkes, I. R. M. Stevens, W. N. Lipscomb, Inorg. Chem., 10, 171, (1971).
B6H10 (Geo)
H10B6             
        hexaborane(10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hexaborane(10)
H14B10            
        b10h14r
REF: <B> REF: </B> E. A. Laws, R. M. Stevens, W. N. Lipscomb, J. Am. Chem. Soc., 94, 4461 (1972).
B10H14 (Geo)
H14B10            
        decaborane(14)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Guest, J. B. Pedley, M. Horn, J. Chem. Thermodyn., 1, 345 (1969).
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Decaborane(14)
C                 
        carbon, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  430.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Carbon, cation
C                 
        carbon, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  170.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Carbon, atom
HC                
        methylidyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methylidyne
CH2               
        ch2sir
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Methylene, singlet (Geo)
CH2               
        ch2tr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Methylene, triplet (Geo)
CH2               
        methylene, singlet
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Methylene, singlet
CH2               
        methylene, triplet
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> No reference available, but data are consistent with other data.
Methylene, triplet
CH3               
        methyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  261.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. T. Bowers, "Gas Phase Ion Chemistry," Vol. 2 (Academic Press, New York, (1979).
Methyl, cation
CH4               
        ch4r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Methane (Geo)
CH4               
        methane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   13.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Methane
H3LiC             
        lich3r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Methyl lithium (Geo)
H3LiC             
        methyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
REF: <B>Dipole:</B>    5.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Methyl lithium
C2                
        c2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbon, dimer (Geo)
C2H2              
        acetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetylene
C2H2              
        c2h2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Acetylene (Geo)
C2H3              
        vinyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  266.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. P. Lossing, Can J. Chem., 49, 357 (1971).
Vinyl, cation
C2H3              
        vinyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. P. Lossing, Can J. Chem., 49, 357 (1971).
Vinyl
C2H4              
        ethylene, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  257.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Ethylene, cation
C2H4              
        c2h4r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Ethylene (Geo)
C2H4              
        ethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethylene
C2H4              
        methylmethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   90.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. Schroder, W. Thiel, J. Am. Chem. Soc., 107, 4422 (1985). "BEST" ab-initio involving at least MP2 correction to 6-31G* wavefunctions.
Methylmethylene
C2H5              
        ethyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  216.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Traeger, R. G. McLoughlin, J. Am. Chem. Soc., 103, 3647 (1981).
Ethyl, cation
C2H5              
        ethyl radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
Ethyl radical
C2H6              
        c2h6r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Ethane (Geo)
C2H6              
        ethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethane
HLiC2             
        licchr
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Lithium acetylide (Geo)
HLiC2             
        lithium acetylide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   64.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    6.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Lithium acetylide
H3LiC2            
        lich=ch2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
REF: <B>Dipole:</B>    6.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
LiCH=CH2
H5LiC2            
        ethyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
REF: <B>Dipole:</B>    5.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Ethyl lithium
H5LiC2            
        lic2h5r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Ethyl lithium (Geo)
H6BeC2            
        beme2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethylberyllium (Geo)
H6BeC2            
        dimethylberyllium
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. B. Chambers, G. E. Coates, F. Glonkling, J. Chem. Soc., A. 741 (1970).
Dimethylberyllium
C2H6B4            
        c2b4h6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. A. Beaudet, R. L. Poynter, J. Chem. Phys., 53, 1899 (1970).
C2B4H6
C2H6B4            
        c2b4h6r
REF: <B> REF: </B> R. A. Beaudet, R. L. Poynter, J. Chem. Phys., 53, 1899 (1970).
C2B4H6 (Geo)
C3                
        carbon, trimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  196.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon, trimer
C3H3              
        cyclopropenyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  257.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Cyclopropenyl, cation
C3H3              
        propynyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  281.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Propynyl, cation
C3H4              
        allene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Allene
C3H4              
        allener
REF: <B> REF: </B> A. G. Maki, R. A. Toth, J. Mol. Spectr., 17, 136 (1965).
Allene (Geo)
C3H4              
        cyc3h4r
REF: <B> REF: </B> W. M. Stigliani, V. W. Laurie, J. C. Li, J. Chem. Phys., 62, 1890 (1975).
Cyclopropene (Geo)
C3H4              
        cyclopropene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Bischof, E. Heilbronner, Helv. Chim. Acta, 53, 1677 (1970).
Cyclopropene
C3H4              
        propyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Propyne
C3H4              
        propyner
REF: <B> REF: </B> R. A. Bonham, L. S. Bartell, J. Am. Chem. Soc., 81, 3491 (1959).
Propyne (Geo)
C3H5              
        allyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  226.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Allyl, cation
C3H5              
        cyclopropyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  235.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Cyclopropyl, cation
C3H5              
        propenyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  237.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Propenyl, cation
C3H5              
        allyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. P. Lossing, Can J. Chem., 49, 357 (1971).
Allyl
C3H6              
        cyc3h6r
REF: <B> REF: </B> O. Bastiansen, F. N. Fritsch, K. Hedberg, Acta. Crystallogr., 17, 538 (1964).
Cyclopropane (Geo)
C3H6              
        cyclopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Cyclopropane
C3H6              
        propene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. Katrib, J. W. Rabalais, J. Phys. Chem., 77, 2358 (1973).
Propene
C3H6              
        propener
REF: <B> REF: </B> D. R. Lide, D. Christensen, J. Chem. Phys., 35, 1374 (1961).
Propene (Geo)
C3H7              
        i-propyl radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
i-Propyl radical
C3H8              
        propane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
Propane
C3H8              
        propaner
REF: <B> REF: </B> D. R. Lide, D. Christensen, J. Chem. Phys., 35, 1374 (1961).
Propane (Geo)
H7LiC3            
        isopropyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
REF: <B>Dipole:</B>    5.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Isopropyl lithium
H7LiC3            
        lic3h7r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Isopropyl lithium (Geo)
H9BC3             
        me3br
REF: <B> REF: </B> L. S. Bartell and B. L. Carroll, J. Chem. Phys., 42, 3076 (1965).
Trimethyborane (Geo)
H9BC3             
        trimethylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trimethylborane
C4                
        carbon, tetramer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  232.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbon, tetramer
C4H2              
        c4h2r
REF: <B> REF: </B> J. H. Callomon, B. P. Stoicheff, Can. J. Phys., 35, 373 (1957).
Diacetylene (Geo)
C4H2              
        diacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  113.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diacetylene
C4H4              
        c4h4r
REF: <B> REF: </B> A. Almenningen, O. Bastiansen, M. Traetteberg, Acta Chem. Scand., 15, 1557 (1961).
CH2=C=C=CH2 (Geo)
C4H4              
        ch2=c=c=ch2
REF: <B>I.P.:</B>    9.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
CH2=C=C=CH2
C4H4              
        vinylacetr
REF: <B> REF: </B> T. Fukuyama, K. Kuchitsu, Y. Morino, Bull. Chem. Soc. Jap., 42, 379 (1969).
Vinylacetylene (Geo)
C4H4              
        vinylacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
Vinylacetylene
C4H6              
        1,2-butadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1,2-Butadiene
C4H6              
        1,3-butadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
1,3-Butadiene
C4H6              
        1-butyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   39.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Butyne
C4H6              
        2-butyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
2-Butyne
C4H6              
        bicycbutr
REF: <B> REF: </B> K. W. Cox, M. D. Harmony, G. Nelson, K. B. Wiburg, J. Chem. Phys., 50, 1976 (1969).
Bicyclobutane (Geo)
C4H6              
        bicyclobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Bicyclobutane
C4H6              
        but2yner
REF: <B> REF: </B> T. Fukuyama, K. Kuchitsu, Y. Morino, Bull. Chem. Soc. Jap., 42, 379 (1969).
2-Butyne (Geo)
C4H6              
        cyclobutene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclobutene
C4H6              
        methyl cyclopropene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Methyl cyclopropene
C4H6              
        methylenecyclopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Methylenecyclopropane
C4H6              
        transc4h6r
REF: <B> REF: </B> W. Haugen, M. Traetteberg, Acta Chem. Scand., 20, 1226 (1966).
1,3-Butadiene (Geo)
C4H7              
        2-butenyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  200.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
2-Butenyl, cation
C4H7              
        cyclobutyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  213.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Cyclobutyl, cation
C4H8              
        1-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Butene
C4H8              
        but1ener
REF: <B> REF: </B> A. Almenningen, I. M. Anfinsen, A. Haaland, Acta Chem. Scand., 24, 43 (1970).
1-Butene (Geo)
C4H8              
        cis-2-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
cis-2-Butene
C4H8              
        cyc4h8r
REF: <B> REF: </B> S. Meiboom, L. C. Snyder, J. Chem. Phys., 52, 3857 (1970).
Cyclobutane (Geo)
C4H8              
        cyclobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclobutane
C4H8              
        ibutener
REF: <B> REF: </B> L. R. H. Scharpen, V. W. Laurie, J. Chem. Phys., 39, 1972 (1963).
Isobutene (Geo)
C4H8              
        isobutene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Isobutene
C4H8              
        tbut2ener
REF: <B> REF: </B> A. Almenningen, I. M. Anfinsen, A. Haaland, Acta Chem. Scand., 24, 43 (1970).
trans-2-Butene (Geo)
C4H8              
        trans-2-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
trans-2-Butene
C4H9              
        isobutyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  176.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
Isobutyl, cation
C4H9              
        isobutyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
Isobutyl
C4H10             
        butaner
REF: <B> REF: </B> R. A. Bonham, L. S. Bartell, J. Am. Chem. Soc., 81, 3491 (1959).
n-Butane (Geo)
C4H10             
        ic4h10r
REF: <B> REF: </B> D. R. Lide, J. Chem. Phys., 33, 1519 (1960).
Isobutane (Geo)
C4H10             
        isobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
Isobutane
C4H10             
        n-butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
n-Butane, trans
H9LiC4            
        lic4h9r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
t-butyl lithium (Geo)
H9LiC4            
        n-butyl lithium r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
n-Butyl lithium (Geo)
H9LiC4            
        n-butyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
n-Butyl lithium
H9LiC4            
        t-butyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
REF: <B>Dipole:</B>    6.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
t-Butyl lithium
H10BeC4           
        diethylberyllium
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. B. Chambers, G. E. Coates, F. Glonkling, J. Chem. Soc., A. 741 (1970).
Diethylberyllium
C4H6B2            
        c4b2h6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. P. Pasinski, R. A. Beaudet, J. Chem. Phys., 61, 683 (1974).
C4B2H6
C5H5              
        cyclopentadienyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Cyclopentadienyl, anion
C5H6              
        cyc5h6r
REF: <B> REF: </B> L. R. H. Scharpen, V. W. Laurie, J. Chem. Phys., 39, 1972 (1963).
Cyclopentadiene (Geo)
C5H6              
        cyclopentadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclopentadiene
C5H8              
        1,2-dimethyl cyclopropene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
1,2-Dimethyl cyclopropene
C5H8              
        1,4-pentadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,4-Pentadiene
C5H8              
        1,cis-3-pentadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,cis-3-Pentadiene
C5H8              
        1,trans-3-pentadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,trans-3-Pentadiene
C5H8              
        bicyclo(2.1.0)-pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
Bicyclo(2.1.0)-pentane
C5H8              
        cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclopentene
C5H8              
        isoprene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Isoprene
C5H8              
        methylene cyclobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. D. Good, R. T. Moore, A. G. Osborn, D. R. Douslin, J. Chem. Thermodyn., 6, 303 (1974).
Methylene cyclobutane
C5H8              
        spiranr
REF: <B> REF: </B> G. Dallinga, R. K. van der, Draai, and L. H. Toneman,Recl. Trav. Chim. Pays-Bas, 87, 897 (1968).
Spiropentane (Geo)
C5H8              
        spiropentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Spiropentane
C5H9              
        cyclopentyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  188.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. M. Harris, S. G. Shafer, S. D. Worley, J. Comput. Chem., 3, 208 (1982).
Cyclopentyl, cation
C5H10             
        2-methyl-2-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-2-butene
C5H10             
        cis-2-pentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, R. D. Naylor, and S. P. Kirby, "Thermochemical Data of Organic Compounds", second edition, University of Sussex, 1986.
cis-2-Pentene
C5H10             
        cis-dimethylcyclopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
cis-Dimethylcyclopropane
C5H10             
        cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclopentane
C5H10             
        trans-2-pentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
trans-2-Pentene
C5H11             
        neopentyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Neopentyl, anion
C5H12             
        Isopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopentane
C5H12             
        n-pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
n-Pentane
C5H12             
        neoc5r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Neopentane (Geo)
C5H12             
        neopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).
Neopentane
H5LiC5            
        Li(Cp)r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Lithium cyclopentadienide (Geo)
H6BeC5            
        cyclopentadienylberyllium hydride
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> T. Bartke, A. Bjorseth, A. Haaland, K. M. Marstokk, H. Mollendal, J. Organomet. Chem., 85, 271 (1975).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. J. S. Dewar, H. S. Rzepa, J. Am. Chem. Soc., 100, 777 (1989).
Cyclopentadienylberyllium hydride
C6H5              
        c6h5 radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   74.3 kcal/mol
C6H5 radical
C6H6              
        benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Benzene
C6H6              
        benzener
REF: <B> REF: </B> K. Tamagawa, T. Iijima, M. Kimura, J. Mol. Struct., 30, 243 (1976).
Benzene (Geo)
C6H6              
        fulvene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. A. Baron, R. D. Brown, F. R. Burden, P. J. Domaille, J. E. Kent, J. Mol. Spectrosc., 43, 401 (1970).
Fulvene
C6H6              
        fulvener
REF: <B> REF: </B> P. A. Baron, R. D. Brown, F. R. Burden, P. J. Domaille, J. E. Kent, J. Mol. Spectrosc., 43, 401 (1970).
Fulvene (Geo)
C6H8              
        (e)-1,3,5-hexatriene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-1,3,5-Hexatriene
C6H8              
        (z)-1,3,5-hexatriene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Z)-1,3,5-Hexatriene
C6H8              
        1,3-cyclohexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,3-Cyclohexadiene
C6H8              
        1,4-cyclohexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
1,4-Cyclohexadiene
C6H10             
        1,2-dimethylcyclobutene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
1,2-Dimethylcyclobutene
C6H10             
        1,5-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,5-Hexadiene
C6H10             
        1-methyl cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl cyclopentene
C6H10             
        3-methyl cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl cyclopentene
C6H10             
        4-methyl cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl cyclopentene
C6H10             
        bicyclopropyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Bicyclopropyl
C6H10             
        chexenr
REF: <B> REF: </B> J. F. Chiang, S. H. Bauer, J. Am. Chem. Soc., 91, 1898 (1969).
Cyclohexene (Geo)
C6H10             
        cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclohexene
C6H11             
        cyclohexyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  177.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. M. Harris, S. G. Shafer, S. D. Worley, J. Comput. Chem., 3, 208 (1982).
Cyclohexyl, cation
C6H12             
        1-hexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Hexene
C6H12             
        2,3-dimethyl-1-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl-1-butene
C6H12             
        2,3-dimethyl-2-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl-2-butene
C6H12             
        3-methyl-2-pentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Z)-3-Methyl-2-pentene
C6H12             
        4-methyl-1-pentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-1-pentene
C6H12             
        cyc6h12r
REF: <B> REF: </B> O. Bastiansen, L. Fernholt, H. M. Seip, H. Kambara, K. Kuchitsu, J. Mol. Struct., 18, 163 (1973).
Cyclohexane (Geo)
C6H12             
        cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyclohexane
C6H14             
        2,2-dimethyl butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Dimethyl butane
C6H14             
        2,3-dimethyl butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl butane
C6H14             
        2-methyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl pentane
C6H14             
        3-methyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
3-Methyl pentane
C6H14             
        n-hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Hexane
H5LiC6            
        phenyl lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
REF: <B>Dipole:</B>    6.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Phenyl lithium
H15BC6            
        triethylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Triethylborane
C7H7              
        benzyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  212.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Abboud, W. J. Hehre, R. W. Taft, J. Am. Chem. Soc., 94, 6072 (1972).
Benzyl, cation
C7H7              
        tropylium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  209.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Vincow, H. J. Dauben, F. R. Hunter, W. V. Volland, J. Am. Chem. Soc., 91, 2823 (1969).
Tropylium, cation
C7H8              
        cycloheptatriene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cycloheptatriene
C7H8              
        norbornadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).
Norbornadiene
C7H8              
        toluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Toluene
C7H12             
        1,2-dimethyl cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Dimethyl cyclopentene
C7H12             
        1-ethyl cyclopentene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Ethyl cyclopentene
C7H12             
        1-methyl cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl cyclohexene
C7H12             
        norbornane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. v. R. Schleyer, J. E. Williams, K. R. Blanchard, J. Am. Chem. Soc., 92, 3277, (1970).
Norbornane
C7H14             
        1,1-dimethyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethyl cyclopentane
C7H14             
        1,2-cis-dimethyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-cis-Dimethyl cyclopentane
C7H14             
        1,2-trans-dimethyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-trans-Dimethyl cyclopentane
C7H14             
        1,3-cis-dimethyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-cis-Dimethyl cyclopentane
C7H14             
        1-heptene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Heptene
C7H14             
        ethyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl cyclopentane
C7H14             
        methyl-cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl-cyclohexane
C7H16             
        2,2,3-trimethyl butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,3-Trimethyl butane
C7H16             
        2,2-dimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Dimethyl pentane
C7H16             
        2,3-dimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl pentane
C7H16             
        2,4-dimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dimethyl pentane
C7H16             
        2-methyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl hexane
C7H16             
        3,3-dimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3-Dimethyl pentane
C7H16             
        3-ethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl pentane
C7H16             
        3-methyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl hexane
C7H16             
        n-heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Heptane
C8H8              
        cubane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  148.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Cubane
C8H8              
        cyclooctatetraene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Cyclooctatetraene
C8H8              
        styrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Styrene
C8H10             
        ethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethylbenzene
C8H10             
        m-xylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
m-Xylene
C8H10             
        o-xylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
o-Xylene
C8H10             
        p-xylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
p-Xylene
C8H12             
        1,5-cyclooctadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,5-Cyclooctadiene
C8H12             
        4-vinyl cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Vinyl cyclohexene
C8H14             
        1-octyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Octyne
C8H14             
        2,5-dimethyl 2,4-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dimethyl 2,4-hexadiene
C8H14             
        2-octyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Octyne
C8H14             
        3,4-dimethyl-(e,e)-2,4-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethyl-(E,E)-2,4-hexadiene
C8H14             
        3,4-dimethyl-(e,z)-2,4-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethyl-(E,Z)-2,4-hexadiene
C8H14             
        3,4-dimethyl-(z,z)-2,4-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethyl-(Z,Z)-2,4-hexadiene
C8H14             
        3-octyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Octyne
C8H14             
        4-octyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Octyne
C8H14             
        bicyclo(2.2.2)-octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. v. R. Schleyer, J. E. Williams, K. R. Blanchard, J. Am. Chem. Soc., 92, 3277, (1970).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bicyclo(2.2.2)-octane
C8H14             
        Bicyclo-2,2,2-octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo-2,2,2-octane
C8H16             
        1-octene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Octene
C8H16             
        ethylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethylcyclohexane
C8H18             
        2,2,3,3-tetramethyl butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,3,3-Tetramethyl butane
C8H18             
        2,2,3-trimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,3-Trimethyl pentane
C8H18             
        2,2,4-trimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,4-Trimethyl pentane
C8H18             
        2,2-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Dimethyl hexane
C8H18             
        2,3,3-trimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,3-Trimethyl pentane
C8H18             
        2,3,4-trimethyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,4-Trimethyl pentane
C8H18             
        2,3-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl hexane
C8H18             
        2,4-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dimethyl hexane
C8H18             
        2,5-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dimethyl hexane
C8H18             
        2-methyl heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl heptane
C8H18             
        3,3-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3-Dimethyl hexane
C8H18             
        3,4-dimethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethyl hexane
C8H18             
        3-ethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl hexane
C8H18             
        3-ethyl-2-methyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl-2-methyl pentane
C8H18             
        3-ethyl-3-methyl pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl-3-methyl pentane
C8H18             
        3-methyl heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl heptane
C8H18             
        4-methyl heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl heptane
C8H18             
        n-octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Octane
C8H20Li4          
        li(i)4(et)4 (ethyli) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)4(Et)4 (ETHYLI) (Geo)
C8H20Li4          
        li(i)4(et)4 (ethyli)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)4(Et)4 (ETHYLI)
C9H10             
        alpha-methyl styrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
alpha-Methyl styrene
C9H10             
        cyclopropyl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclopropyl benzene
C9H18             
        1,3,5-trimethyl cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trimethyl cyclohexane
C9H18             
        cis-cis-trans-1,3,5-trimethyl cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-cis-trans-1,3,5-Trimethyl cyclohexane
C9H20             
        3,3-diethylpentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
3,3-Diethylpentane
C9H20             
        n-nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Nonane
H21BC9            
        tri-isopropylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-isopropylborane
H21BC9            
        tripropylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Tripropylborane
C10H8             
        azulene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   73.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Azulene
C10H8             
        c10h8r
REF: <B> REF: </B> D. W. J. Cruickshanck and R. A. Sparks, Proc. R. Soc. London, Ser. A. 258, 270 (1960).
Naphthalene (Geo)
C10H8             
        naphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Naphthalene
C10H10            
        1,4-dicyclopropylbuta-1,3-diyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  134.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dicyclopropylbuta-1,3-diyne
C10H10            
        1-butynl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Butynl benzene
C10H10            
        2a,4a,6a,6b-tetrahydrocyclopentapentalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2a,4a,6a,6b-Tetrahydrocyclopentapentalene
C10H10            
        bulvalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bulvalene
C10H10            
        diisopropenyldiacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  118.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diisopropenyldiacetylene
C10H10            
        tricyclo[6.2.0.0]deca-1(8),2,6-triene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   74.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tricyclo[6.2.0.0]deca-1(8),2,6-triene
C10H12            
        1,2,6,7-cyclodecatetraene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   85.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,6,7-Cyclodecatetraene
C10H12            
        dispiro[2.2.2.2]deca-4,9-diene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dispiro[2.2.2.2]deca-4,9-diene
C10H12            
        tetralin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetralin
C10H14            
        (1-methylpropyl) benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(1-Methylpropyl) benzene
C10H14            
        (2-methylpropyl) benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(2-Methylpropyl) benzene
C10H14            
        1,2,3,4-tetramethyl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetramethyl benzene
C10H14            
        1,2,3,4-tetramethylfulvene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetramethylfulvene
C10H14            
        1,2,3,5-tetramethyl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,5-Tetramethyl benzene
C10H14            
        1,2,4,5-tetramethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,4,5-Tetramethyl benzene
C10H14            
        tert-butyl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
tert-Butyl benzene
C10H14            
        tetrahydrotriquinacene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrahydrotriquinacene
C10H16            
        1,2,3,4,5-pentamethyl-1,3-cyclopentadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene
C10H16            
        adamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Average value from two determinations: M. Mansson, N. Rapport, E. F. Westrum, J. Am. Chem. Soc., 92, 7296 (1970); R. S. Butler, A. S. Carson, P. G. Laye, W. V. Steele, J. Chem. Thermodyn. 3, 277 (1971).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Adamantane
C10H16            
        camphene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Camphene
C10H16            
        perhydrotriquinacene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perhydrotriquinacene
C10H18            
        1-methyl-4-(1-methylethyl)-cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl-4-(1-methylethyl)-cyclohexene
C10H18            
        4-methyl-1-(1-methylethyl)-cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-1-(1-methylethyl)-cyclohexene
C10H18            
        cis-decalin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-Decalin
C10H18            
        spiro(4-5)decane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Spiro(4-5)decane
C10H18            
        trans-decalin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
trans-Decalin
C10H20            
        (e)-2,2,5,5-tetramethyl-3-hexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-2,2,5,5-Tetramethyl-3-hexene
C10H20            
        (z)-2,2,5,5-tetramethyl-3-hexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Z)-2,2,5,5-Tetramethyl-3-hexene
C10H20            
        1-decene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Decene
C10H20            
        butyl cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butyl cyclohexane
C10H20            
        pentyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentyl cyclopentane
C10H22            
        2,2,5,5-tetramethylhexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,5,5-Tetramethylhexane
C10H22            
        3,3,4,4-tetramethylhexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3,4,4-Tetramethylhexane
C10H22            
        n-decane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Decane
C11H16            
        pentamethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentamethylbenzene
C11H22            
        1,1,4-trimethylcycloheptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,4-Trimethylcycloheptane
C11H22            
        hexyl cyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexyl cyclopentane
C11H22            
        pentyl cyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentyl cyclohexane
C11H24            
        undecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Undecane
C12H8             
        acenaphthylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acenaphthylene
C12H8             
        biphenylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  100.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Biphenylene
C12H10            
        acenaphthene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acenaphthene
C12H10            
        biphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Biphenyl
C12H10            
        Biphenyl, for torsion r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Biphenyl, for torsion (Torsion angle) (Geo)
C12H18            
        hexamethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexamethylbenzene
C12H24            
        hexylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexylcyclohexane
C12H26            
        n-duodecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Duodecane
H27BC12           
        tri-isobutylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-isobutylborane
H27BC12           
        tri-s-butylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-s-butylborane
H27BC12           
        tributylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tributylborane
C13H10            
        fluorene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluorene
C13H12            
        o-Methyl biphenyl, for torsion r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
o-Methyl bipheny (Torsion angle) (Geo)
C13H28            
        tri-t-butylmethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tri-t-butylmethane
C13H28            
        tridecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tridecane
C14H10            
        anthracene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Anthracene
C14H10            
        diphenylethyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   92.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenylethyne
C14H10            
        phenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Phenanthrene
C14H12            
        9,10-dihydro-phenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Dihydro-phenanthrene
C14H12            
        9-methyl-9h-fluorene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9-Methyl-9H-fluorene
C14H12            
        octalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  131.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octalene
C14H12            
        stilbene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Stilbene
C14H14            
        1,2,3,4-tetrahydrophenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetrahydrophenanthrene
C14H14            
        4,4'-dimethylbiphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,4'-Dimethylbiphenyl
C14H14            
        bibenzyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bibenzyl
C14H14            
        o,o'-Dimethyl biphenyl, for torsion r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)
C14H16            
        1,4,5,8-tetramethynaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4,5,8-Tetramethynaphthalene
C14H18            
        1,2,3,4,5,6,7,8-octahydro-anthracene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4,5,6,7,8-Octahydro-anthracene
C14H20            
        diadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diadamantane
C14H24            
        1,3,5,7-tetramethyladamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5,7-Tetramethyladamantane
C14H28            
        (e)-3,4-di-tert-butyl-3-hexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-3,4-Di-tert-butyl-3-hexene
C14H28            
        cyclotetradecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclotetradecane
C14H28            
        n-nonylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Nonylcyclopentane
C14H28            
        octylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octylcyclohexane
C14H30            
        3,3,4,4-tetraethylhexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3,4,4-Tetraethylhexane
C14H30            
        octamethylhexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octamethylhexane
C14H30            
        tetradecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetradecane
C15H12            
        4-methylphenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methylphenanthrene
C15H22            
        1-methyldiadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyldiadamantane
C15H22            
        3-methyladamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyladamantane
C15H22            
        4-methyldiadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyldiadamantane
C15H22            
        6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1h-indene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-Indene
C15H30            
        n-nonylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Nonylcyclohexane
C15H32            
        pentadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentadecane
C16H10            
        fluoranthene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluoranthene
C16H10            
        pyrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pyrene
C16H14            
        2,7-dimethylphenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,7-Dimethylphenanthrene
C16H14            
        4,5,9,10-tetrahydropyrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,5,9,10-Tetrahydropyrene
C16H14            
        9,10-dimethylphenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Dimethylphenanthrene
C16H16            
        (2.2)metaparacyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(2.2)Metaparacyclophane
C16H16            
        [2.2]metacyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
[2.2]Metacyclophane
C16H16            
        [2.2]paracyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
[2.2]Paracyclophane
C16H18            
        1,2,3,6,7,8-hexahydropyrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,6,7,8-Hexahydropyrene
C16H28            
        tricyclo[8.2.2.2]-hexadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tricyclo[8.2.2.2]-hexadecane
C16H32            
        1-hexadecene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Hexadecene
C16H32            
        decylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Decylcyclohexane
C16H32            
        n-undecylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Undecylcyclopentane
C17H34            
        n-dodecylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Dodecylcyclopentane
C17H34            
        undecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Undecylcyclohexane
C17H36            
        heptadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Heptadecane
C18H14            
        p-terphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Terphenyl
C18H18            
        2,5-diphenyl-1,5-hexadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Diphenyl-1,5-hexadiene
C18H18            
        3,4,5,6-tetramethylphenanthrene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4,5,6-Tetramethylphenanthrene
C18H20            
        [3.3]paracyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
[3.3]Paracyclophane
C18H22            
        1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis-benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene
C18H36            
        dodecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dodecylcyclohexane
C18H36            
        n-tridecylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Tridecylcyclopentane
C18H38            
        1,1,2,2-tetra-t-butylethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,2,2-Tetra-t-butylethane
C18H38            
        octadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octadecane
H15BC18           
        triphenylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triphenylborane
H33BC18           
        tricyclohexylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tricyclohexylborane
H39BC18           
        tri-n-hexylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-hexylborane
C19H20            
        2,6-diphenyl-1,6-heptadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Diphenyl-1,6-heptadiene
C19H38            
        n-tetradecylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Tetradecylcyclopentane
C19H38            
        n-tridecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Tridecylcyclohexane
C19H40            
        nonadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Nonadecane
C20H14            
        9,10-dihydro-9,10[1',2']benzanthracene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Dihydro-9,10[1',2']benzanthracene
C20H16            
        3,9-dimethylbenz[a]anthracene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,9-Dimethylbenz[a]anthracene
C20H16            
        5,6-dimethyl chrysene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,6-Dimethyl chrysene
C20H16            
        9,10-dimethyl-1,2-benzanthracene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Dimethyl-1,2-benzanthracene
C20H30            
        1,3,5-tris(t-butyl) pentalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Tri-tert-butyl pentalene
C20H30            
        Hexacyclopropylethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  111.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexacyclopropylethane
C20H36            
        tetra-tert-butyltetrahedrane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetra-tert-butyltetrahedrane
C20H38            
        meso-3,4-dicyclohexyl-2,5-dimethylhexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Meso-3,4-dicyclohexyl-2,5-dimethylhexane
C20H40            
        tetradecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetradecylcyclohexane
C20H42            
        eicosane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Eicosane
C21H26            
        1,8-Paracyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,8-Paracyclophane
C21H42            
        hexadecylcyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexadecylcyclopentane
C21H42            
        pentadecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentadecylcyclohexane
H45BC21           
        tri-n-heptylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-heptylborane
C22H26            
        1,1'-diphenyl-1,1'-bicyclopentyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1'-Diphenyl-1,1'-bicyclopentyl
C22H38            
        DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane
C22H38            
        meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane
C22H44            
        n-hexadecylcyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Hexadecylcyclohexane
C24H18            
        p-quaterphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   91.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Quaterphenyl
C24H30            
        1,1'-diphenyl-1,1'-bicyclohexyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1'-Diphenyl-1,1'-bicyclohexyl
C24H32            
        6,6'-Paracyclophane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6,6'-Paracyclophane
H51BC24           
        tri-n-octylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-octylborane
C25H20            
        tetraphenylmethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetraphenylmethane
C26H18            
        9,9'-Bi-9H-fluorene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> 6-31G(d) basis set using the B3LYP Density Functional
9,9'-Bi-9H-fluorene
C26H22            
        1,1,1,2-tetraphenylethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,1,2-Tetraphenylethane
C26H22            
        1,1,2,2-tetraphenylethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   85.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,2,2-Tetraphenylethane
C26H26            
        pentacyclo hexacosa nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentacyclo hexacosa nonane
C26H38            
        2,3-dimethyl-2,3-bis(4-t-butylphenyl)butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane
C26H54            
        11-n-butyl docosane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
11-n-butyl docosane
C26H54            
        5-n-butyl docosane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-n-butyl docosane
C28H22            
        9,9'-Dimethyl-9,9'-bifluorene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> 6-31G(d) basis set using the B3LYP Density Functional
9,9'-Dimethyl-9,9'-bifluorene
C28H38            
        1,1-diphenyl-1,1-bicyclooctyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Diphenyl-1,1-bicyclooctyl
C31H64            
        11-decyl heneicosane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
11-Decyl heneicosane
C32H50            
        2,4,5,7-tetramethyl-4,5-bis(4-t-butylphenyl) octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane
C32H66            
        dotriacontane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dotriacontane
C34H54            
        4,5-dipropyl-4,5-bis(4-t-butylphenyl) octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane
C38H62            
        5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane
C38H62            
        5,6-dibutyl-5,6-bis(4-tert-butylphenyl)decane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane
N                 
        nitrogen, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  448.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Nitrogen, cation
N                 
        nitrogen, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  113.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Nitrogen, atom
H2N               
        amidogen
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Amidogen
H3N               
        ammonia
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Ammonia
H3N               
        nh3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Ammonia (Geo)
H4N               
        ammonium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  155.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Kebarle, R. Tamdagni, H. Kirooka, T. B. McMahon, Int. J. Mass Spectrom. Ion Phys., 19 71 (1976).
Ammonium, cation
H2LiN             
        linh2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
REF: <B>Dipole:</B>    4.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
LiNH2
H2LiN             
        linh2r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
LiNH2 (Geo)
H4BN              
        bh2nh2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
BH2-NH2 (Geo)
H6BN              
        bh3nh3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH3-NH3
H6BN              
        bh3nh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
BH3-NH3 (Geo)
CN                
        cnr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cyanide (Geo)
CN                
        cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cyanide
HCN               
        hcnr
REF: <B> REF: </B> D. G. Lister, J. K. Tyler, J. H. Hog, N. W. Larson, J. Mol. Struct., 23, 253 (1974).
Hydrogen cyanide (Geo)
HCN               
        hydrogen cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   13.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Hydrogen cyanide
HCN               
        hydrogen isocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b>Pure and Applied Chemistry. Volume 61, Issue 6, Pages 1027–1031, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: 10.1351/pac198961061027, January 2009
Hydrogen isocyanide
CH4N              
        ch2-nh2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  178.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
CH2-NH2, cation
CH4N              
        ch2-nh2, radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
CH2-NH2, radical
CH4N              
        ch3-nh.
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
CH3-NH.
CH4N              
        ch3nh, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
CH3NH, anion
CH5N              
        ch3nh2r
REF: <B> REF: </B> D. R. Lide, J. Chem. Phys., 27, 343 (1957).
Methylamine (Geo)
CH5N              
        methylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methylamine
LiCN              
        lincr
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Lithium isocyanide (Geo)
LiCN              
        lithium isocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
REF: <B>Dipole:</B>    9.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Lithium isocyanide
C2H3N             
        acetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   12.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetonitrile
C2H3N             
        ch3cnr
REF: <B> REF: </B> C. C. Costain, J. Chem. Phys., 29, 864 (1958).
Acetonitrile (Geo)
C2H3N             
        ch3ncr
REF: <B> REF: </B> C. C. Costain, J. Chem. Phys., 29, 864 (1958).
Methyl isocyanide (Geo)
C2H3N             
        methyl isocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   39.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl isocyanide
C2H5N             
        c2h4nhr
REF: <B> REF: </B> L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, and G. O. Sorensen, J. Mol. Struct., 3, 491, (1969).
Ethyleneimine (Azirane) (Geo)
C2H5N             
        ethyleneimine (azirane)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethyleneimine (Azirane)
C2H6N             
        dimethyl nitrogen, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Dimethyl nitrogen, anion
C2H7N             
        dimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. P. Maier, D. W. Turner, J. Chem. Soc., Faraday Trans. 2, 69, 521 (1973).
Dimethylamine
C2H7N             
        ethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethylamine
C2H7N             
        me2nhr
REF: <B> REF: </B> J. E. Wollrab, V. W. Laurie, J. Chem. Phys., 48, 5058 (1968).
Dimethylamine (Geo)
C2H11B2N          
        n,n-dimethylamine diborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
N,N-Dimethylamine diborane
HC3N              
        ch.c.cn
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
CH.C.CN
HC3N              
        chccnr
REF: <B> REF: </B> C. C. Costain, J. Chem. Phys., 29, 864 (1958).
CH.C.CN (Geo)
C3H3N             
        acrylonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acrylonitrile
C3H3N             
        ch2chcnr
REF: <B> REF: </B> C. C. Costain, J. Chem. Phys., 29, 864 (1958).
Acrylonitrile (Geo)
C3H5N             
        ethyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethyl cyanide
C3H7N             
        cyclopropylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclopropylamine
C3H9N             
        isopropylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Isopropylamine
C3H9N             
        me3nr
REF: <B> REF: </B> J. E. Wollrab, V. W. Laurie, J. Chem. Phys., 51, 1580 (1969).
Trimethylamine (Geo)
C3H9N             
        n-propylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
n-Propylamine
C3H9N             
        trimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. P. Maier, D. W. Turner, J. Chem. Soc., Faraday Trans. 2, 69, 521 (1973).
Trimethylamine
H12BC3N           
        trimethyamine-borane adduct
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>Dipole:</B>    4.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Cassoux, R. L. Kuczkowski, P. S. Bryan, R. C. Taylor, Inorg. Chem., 14, 126 (1975).
Trimethyamine-Borane adduct
H12BC3N           
        trimethylborane-ammonia adduct
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trimethylborane-Ammonia adduct
C4H5N             
        (e)-2-butenenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-2-Butenenitrile
C4H5N             
        (z)-2-butenenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Z)-2-Butenenitrile
C4H5N             
        3-butenenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Butenenitrile
C4H5N             
        c4h4nhr
REF: <B> REF: </B> W. Haugen, M. Traetteberg, Acta Chem. Scand., 20, 1226 (1966).
Pyrrole (Geo)
C4H5N             
        pyrrole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, G. O. Sorensen, J. Mol. Struct., 3, 491 (1969).
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Pyrrole
C4H7N             
        butanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butanenitrile
C4H7N             
        isobutane nitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Isobutane nitrile
C4H9N             
        pyrrolidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Pyrrolidine
C4H11N            
        2-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Butylamine
C4H11N            
        2-methyl-1-propylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-1-propylamine
C4H11N            
        n-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Butylamine
C4H11N            
        t-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
t-Butylamine
C5H5N             
        c5h5nr
REF: <B> REF: </B> G. O. Sorensen, L. Mahler, J. Rastrup-Andersen, J. Mol. Struct., 20, 119 (1974).
Pyridine (Geo)
C5H5N             
        pyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. O. Sorensen, L. Mahler, J. Rastrup-Andersen, J. Mol. Struct., 20, 119 (1974).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Pyridine
C5H7N             
        n-methyl pyrrole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
N-Methyl pyrrole
C5H9N             
        1,2,3,6-tetrahydropyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,6-Tetrahydropyridine
C5H9N             
        2-cyanobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Cyanobutane
C5H9N             
        butyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butyl cyanide
C5H9N             
        t-butylnitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butylnitrile
C5H11N            
        cyclopentylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclopentylamine
C5H11N            
        piperidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Piperidine
C5H13N            
        n-methyl-n-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methyl-n-butylamine
C6H7N             
        1-cyclopentenecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Cyclopentenecarbonitrile
C6H7N             
        2-cyclopentenecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Cyclopentenecarbonitrile
C6H7N             
        2-methyl pyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl pyridine
C6H7N             
        3-methyl pyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl pyridine
C6H7N             
        4-methyl pyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl pyridine
C6H7N             
        aniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    7.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Aniline
C6H9N             
        2,5-dimethyl-1h-pyrrole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dimethyl-1H-pyrrole
C6H9N             
        cyclopentanecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclopentanecarbonitrile
C6H13N            
        2-methylpiperidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methylpiperidine
C6H13N            
        cyclohexamethylenimine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclohexamethylenimine
C6H13N            
        cyclohexanamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclohexanamine
C6H15N            
        di-n-propylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-propylamine
C6H15N            
        diiospropylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diiospropylamine
C6H15N            
        triethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethylamine
H18BC6N           
        trimethylborane-trimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trimethylborane-Trimethylamine
C7H5N             
        phenyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phenyl cyanide
C7H9N             
        1-cyclohexenecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Cyclohexenecarbonitrile
C7H9N             
        2,6-dimethylpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethylpyridine
C7H9N             
        2-cyclohexenecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Cyclohexenecarbonitrile
C7H9N             
        benzylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzylamine
C7H9N             
        m-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Toluidine
C7H9N             
        n-methylaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methylaniline
C7H9N             
        o-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Toluidine
C7H9N             
        p-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Toluidine
C7H11N            
        Cyanocyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyanocyclohexane
C7H11N            
        cyclohexanecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclohexanecarbonitrile
C7H13N            
        hexahydro-1h-pyrrolizine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexahydro-1H-pyrrolizine
C7H13N            
        n-heptanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Heptanenitrile
C7H17N            
        isopropylbutylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopropylbutylamine
C8H11N            
        1-norbornylcyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Norbornylcyanide
C8H11N            
        1-norbornylisocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   39.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Norbornylisocyanide
C8H11N            
        5-ethyl-2-methyl-pyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Ethyl-2-methyl-pyridine
C8H11N            
        n,n-dimethyl aniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl aniline
C8H11N            
        n-ethyl aniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Ethyl aniline
C8H15N            
        3-azabicyclo[3.2.2]nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Azabicyclo[3.2.2]nonane
C8H15N            
        n-heptyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Heptyl cyanide
C8H17N            
        n-(2-methylpropylidene)-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-(2-Methylpropylidene)-butylamine
C8H19N            
        2-methyl-n-(2-methylpropyl)-1-propanamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-N-(2-methylpropyl)-1-propanamine
C8H19N            
        di-sec-butylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-sec-butylamine
C8H19N            
        dibutylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibutylamine
C8H19N            
        n-(2-methylpropyl)-1-butanamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-(2-Methylpropyl)-1-butanamine
C8H19N            
        n-octylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Octylamine
C9H7N             
        isoquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isoquinoline
C9H7N             
        quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Quinoline
C9H9N             
        2,6-dimethylbenzonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethylbenzonitrile
C9H11N            
        (1a,2a,4a)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile
C9H11N            
        (1a,2b,4a)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitrile
C9H11N            
        1,2,3,4-tetrahydroquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetrahydroquinoline
C9H11N            
        5,6,7,8-tetrahydroquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,6,7,8-Tetrahydroquinoline
C9H13N            
        n,n-dimethyl m-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl m-toluidine
C9H13N            
        n,n-dimethyl p-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl p-toluidine
C9H13N            
        n-ethyl m-toluidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Ethyl m-toluidine
C9H17N            
        cis-3,7a-h-cis-5,8-h-3,5-dimethylpyrrolizidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine
C9H17N            
        decahydro trans-quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Decahydro trans-quinoline
C9H19N            
        2,2,6,6-tetramethyl piperidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,6,6-Tetramethyl piperidine
C10H9N            
        2-methyl-quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-quinoline
C10H9N            
        4-methyl-quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-quinoline
C10H9N            
        6-methyl-quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6-Methyl-quinoline
C10H9N            
        8-methyl-quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Methyl-quinoline
C10H11N           
        2,4,6-trimethyl-benzonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethyl-benzonitrile
C10H11N           
        2,4,6-trimethylphenyl isocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethylphenyl isocyanide
C10H15N           
        n,n-diethyl aniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Diethyl aniline
C10H19N           
        n-nonyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Nonyl cyanide
C11H11N           
        2,6-dimethyl quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethyl quinoline
C11H11N           
        2,7-dimethyl quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,7-Dimethyl quinoline
C11H15N           
        1-adamantyl cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Adamantyl cyanide
C11H15N           
        1-adamantyl isocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Adamantyl isocyanide
C11H17N           
        2-methyl-6-t-butylaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-6-t-butylaniline
C11H21N           
        n-undecanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Undecanenitrile
C12H9N            
        carbazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Carbazole
C12H11N           
        2-biphenylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Biphenylamine
C12H11N           
        biphenylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Biphenylamine
C12H23N           
        2-n-butyl-2-methylhexanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-n-Butyl-2-methylhexanenitrile
C13H9N            
        6,7-benzoquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6,7-Benzoquinoline
C13H9N            
        a-benzoquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
a-Benzoquinoline
C13H9N            
        acridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acridine
C13H9N            
        benzo[f]quinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzo[f]quinoline
C13H9N            
        phenanthridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenanthridine
C13H11N           
        n-methylcarbazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methylcarbazole
C13H15N           
        1,2,3,4-tetrahydro-n-methylcarbazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetrahydro-N-methylcarbazole
C14H13N           
        9-ethyl-9h-carbazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9-Ethyl-9H-carbazole
C14H27N           
        tetradecanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetradecanenitrile
C16H35N           
        dioctylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dioctylamine
C18H15N           
        triphenylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triphenylamine
C24H51N           
        trioctylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trioctylamine
N2                
        n2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
Nitrogen (Geo)
N2                
        nitrogen
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Element in its standard state.
REF: <B>I.P.:</B>   15.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitrogen
H2N2              
        diazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. Willis, F. P. Lossing, R. A. Back, Can. J. Chem. 54, 1 (1967). Note: S. N. Foner, R. L. Hudson, J. Chem. Phys., 68, 3162 (1978) give the heat of formation of diazine as 50.7 +/- 2 kcals/mole.
Diazene
H4N2              
        hydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrazine
H12B2N2           
        BH3-NH3, dimer r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH3-NH3, dimer (Geo)
CH2N2             
        diazomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   71.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diazomethane
CH2N2             
        n=n-ch2-
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. W. Benson, F. R. Cruickshank, D. M. Golden, G. R. Haugen, H. E. O'Neal, A. S. Rodgers, R. Shaw, R. Walsh, Chem. Rev., 69, 279 (1969).
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
N=N-CH2-
CH6N2             
        methylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. P. Lattimer, M. D. Harmony, J. Phys. Chem., 53, 4575 (1970).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methylhydrazine
C2N2              
        c2n2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Cyanogen (Geo)
C2N2              
        cyanogen
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   73.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   13.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cyanogen
C2H6N2            
        mennmer
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Dimethyldiazene (Geo)
C2H8N2            
        1,1-dimethylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,1-Dimethylhydrazine
C2H8N2            
        1,2-dimethylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,2-Dimethylhydrazine
C2H8N2            
        Ethylenediamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethylenediamine
C3H4N2            
        1h-pyrazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1H-Pyrazole
C3H4N2            
        imidazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Imidazole
C3H10N2           
        1,2-propanediamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Propanediamine
C4N2              
        dicyanoacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  126.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dicyanoacetylene
C4H2N2            
        fumaronitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   81.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Fumaronitrile
C4H4N2            
        1,3-diazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,3-Diazine
C4H4N2            
        pyrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Pyrazine
C4H4N2            
        pyridazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Pyridazine
C4H4N2            
        succinonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Succinonitrile
C4H6N2            
        2-methyl-1h-imidazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-1H-imidazole
C4H8N2            
        (dimethylamino) acetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Dimethylamino) acetonitrile
C4H8N2            
        1,4,5,6-tetrahydropyrimidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4,5,6-Tetrahydropyrimidine
C4H10N2           
        piperazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Piperazine
C5H6N2            
        2-aminopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Aminopyridine
C5H6N2            
        3-aminopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Aminopyridine
C5H6N2            
        4-aminopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Aminopyridine
C5H6N2            
        dimethyl propanedinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl propanedinitrile
C5H8N2            
        2-ethyl-1h-imidazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Ethyl-1H-imidazole
C5H10N2           
        diethylcyanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethylcyanamide
C5H12N2           
        butylmethyldiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butylmethyldiazene
C5H14N2           
        n,n-dimethyl-1,3-propanediamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl-1,3-propanediamine
C6H4N2            
        2-cyanopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Cyanopyridine
C6H4N2            
        3-cyanopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Cyanopyridine
C6H4N2            
        4-cyanopyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Cyanopyridine
C6H8N2            
        2,3-dimethyl pyrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl pyrazine
C6H8N2            
        hexanedinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexanedinitrile
C6H8N2            
        phenylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenylhydrazine
C6H12N2           
        3(dimethylamino) propanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3(Dimethylamino) propanenitrile
C6H12N2           
        tetramethyldiazetine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethyldiazetine
C6H12N2           
        triethylenediamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triethylenediamine
C6H14N2           
        1,2-diisopropyldiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diisopropyldiazene
C6H14N2           
        dipropyldiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyldiazene
C7H6N2            
        1h-benzimidazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1H-Benzimidazole
C7H6N2            
        1h-indazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1H-Indazole
C7H10N2           
        1-methyl-1-phenylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl-1-phenylhydrazine
C7H10N2           
        t-butylmalononitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butylmalononitrile
C7H10N2           
        trimethyl pyrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethyl pyrazine
C7H12N2           
        1-piperidineacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Piperidineacetonitrile
C7H14N2           
        3,3,5,5-tetramethyl-1-pyrazoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3,5,5-Tetramethyl-1-pyrazoline
C8H4N2            
        m-dicyanobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Dicyanobenzene
C8H4N2            
        o-dicyanobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Dicyanobenzene
C8H4N2            
        p-dicyanobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   85.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Dicyanobenzene
C8H6N2            
        phthalazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phthalazine
C8H6N2            
        quinazoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Quinazoline
C8H6N2            
        quinoxaline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Quinoxaline
C8H12N2           
        n-pentylmalonodinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Pentylmalonodinitrile
C8H12N2           
        tetramethylbutanedinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethylbutanedinitrile
C8H12N2           
        tetramethylpyrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethylpyrazine
C8H14N2           
        1,4-dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene
C8H16N2           
        3,4,5,6-tetrahydro-3,3,6,6-tetramethylpyridazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazine
C8H18N2           
        di-n-butyldiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-butyldiazene
C8H18N2           
        di-tert-butyldiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-tert-butyldiazene
C8H20N2           
        1,2-dibutylhydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Dibutylhydrazine
C9H8N2            
        3-quinolinamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Quinolinamine
C9H8N2            
        5-quinolinamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Quinolinamine
C9H8N2            
        6-quinolinamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6-Quinolinamine
C9H8N2            
        8-quinolinamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Quinolinamine
C9H18N2           
        2-(diethylamino)-pentanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-(Diethylamino)-pentanenitrile
C10H8N2           
        2,2-bipyridyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Bipyridyl
C10H8N2           
        2,4-bipyridyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Bipyridyl
C10H8N2           
        4,4'-bipyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,4'-Bipyridine
C10H10N2          
        2,3-dimethyl quinoxaline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl quinoxaline
C10H12N2          
        alpha n,n-dimethylamino phenylacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
alpha N,N-dimethylamino phenylacetonitrile
C10H16N2          
        ethyl(1,1-dimethylpropyl)malonodinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl(1,1-dimethylpropyl)malonodinitrile
C10H16N2          
        meso-2,3-diethyl-2,3-dimethylsuccinodinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile
C10H16N2          
        methyl(1,1,2-trimethylpropyl)malonodinitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl(1,1,2-trimethylpropyl)malonodinitrile
C12H8N2           
        phenazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenazine
C12H8N2           
        phenazone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   89.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenazone
C12H10N2          
        cis-azobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  107.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-Azobenzene
C12H10N2          
        Diphenyl diazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   96.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenyl diazene
C12H12N2          
        4,4'-dimethyl-2,2'-bipyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,4'-Dimethyl-2,2'-bipyridine
C12H20N2          
        1,(1-piperidinyl) cyclohexanecarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,(1-Piperidinyl) cyclohexanecarbonitrile
H23LiC12N2        
        li(i)(cp)n2 (sijnii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)(Cp)N2 (SIJNII) (Geo)
H23LiC12N2        
        li(i)(cp)n2 (sijnii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)(Cp)N2 (SIJNII)
C13H16N2          
        a-phenyl-1-piperidineacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
a-Phenyl-1-piperidineacetonitrile
H25LiC14N2        
        li(i)n2c5 (fagcar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N2C5 (FAGCAR) (Geo)
H25LiC14N2        
        li(i)n2c5 (fagcar)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N2C5 (FAGCAR)
C18H12N2          
        2,2'-biquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  101.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2'-Biquinoline
C20H36N2          
        tetraisobutylsuccinonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetraisobutylsuccinonitrile
N3                
        azide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, J. L. Curnutt, A. T. Hu, H. Prophet, A. N. Syverud, L. C. Walker, J. Phys. Chem. Ref. Data, 3, 311, (1974).
Azide
N3                
        n3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Azide (Geo)
HN3               
        hydrazoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Hydrazoic acid
H6B3N3            
        borazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Borazole
H6B3N3            
        borazoler
REF: <B> REF: </B> W. Harshbarger, G. Lee, R. F. Porter, S. H. Bauer, Inorg. Chem. 8, 1683 (1969).
Borazole (Geo)
CH3N3             
        methyl azide
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl Azide
C3H3N3            
        1,3,5-triazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Triazine
C3H3N3            
        triaziner
REF: <B> REF: </B> J. E. Lancaster, B. J. Stoicheff, Can. J. Phys., 34, 1016 (1965).
s-Triazine (Geo)
HC5N3             
        ethylenetricarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  124.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethylenetricarbonitrile
C5H3N3            
        1,1,1-ethanetricarbonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  101.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,1-Ethanetricarbonitrile
H18BC6N3          
        trisdimethylaminoborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trisdimethylaminoborane
C9H3N3            
        1,3,5-tricyanobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  121.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Tricyanobenzene
C11H7N3           
        1,1,1-tricyano-2-phenyl ethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  129.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,1-Tricyano-2-phenyl ethane
C15H11N3          
        2,2',6',2'-terpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2',6',2'-Terpyridine
H28LiC15N3        
        li(i)n3c (dankuy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3C (DANKUY) (Geo)
H28LiC15N3        
        li(i)n3c (dankuy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N3C (DANKUY)
CH2N4             
        1-h tetrazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-H Tetrazole
CH2N4             
        2-h-tetrazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
2-H-Tetrazole
C6N4              
        tetracyanoethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  168.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetracyanoethylene
C6H12N4           
        1,3,5,7-tetraazaadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5,7-Tetraazaadamantane
H32LiC12N4        
        li(i)n4(+) (pikwah) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N4(+) (PIKWAH) (Geo)
H32LiC12N4        
        li(i)n4(+) (pikwah)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N4(+) (PIKWAH)
C5H5N5            
        adenine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
Adenine
C3H6N6            
        melamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Melamine
C12H36Be3N6       
        be(ii)3n6 (dmabet10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)3N6 (DMABET10) (Geo)
O                 
        oxygen, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Oxygen, atom
HO                
        hydroxyl radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, J. L. Curnutt, A. T. Hu, H. Prophet, A. N. Syverud, L. C. Walker, J. Phys. Chem. Ref. Data, 3, 311, (1974).
Hydroxyl radical
HO                
        hydroxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Hydroxide, anion
H2O               
        h2or
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Water (Geo)
H2O               
        water
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   12.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Water
H3O               
        hydronium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  138.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydronium, cation
LiO               
        lior
REF: <B> REF: </B> C. Yamada, M. Fujitake, E. Hirota, J. Chem. Phys., 91, 137 (1989).
Lithium oxide (LiO) (Geo)
LiO               
        lithium oxide (lio)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Lithium oxide (LiO)
HLiO              
        liohr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium hydroxide (Geo)
HLiO              
        lithium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Lithium hydroxide
Li2O              
        li2or
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Lithium oxide (Li2O) (Geo)
Li2O              
        lithium oxide (li2o)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    6.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium oxide (Li2O)
BeO               
        beor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium oxide (Geo)
HBeO              
        beryllium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium hydroxide
Be2O              
        beryllium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium oxide
BO                
        bor
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BO (Geo)
BO                
        boron oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron oxide
H3BO              
        hydroxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Guest, J. B. Pedley, M. Horn, J. Chem. Thermodyn., 1, 345 (1969).
Hydroxyborane
CO                
        carbon monoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   14.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon monoxide
CO                
        cor
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
Carbon monoxide (Geo)
HCO               
        hco, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  199.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, J. L. Curnutt, A. T. Hu, H. Prophet, A. N. Syverud, L. C. Walker, J. Phys. Chem. Ref. Data, 3, 311, (1974).
HCO, cation
HCO               
        hco
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
HCO
CH2O              
        ch2or
REF: <B> REF: </B> K. Takagi, T. Oka, J. Phys. Soc. Jap., 18, 1174 (1963).
Formaldehyde (Geo)
CH2O              
        formaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Formaldehyde
CH3O              
        ch2oh, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  168.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.
CH2OH, cation
CH3O              
        ch2oh, radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
CH2OH, radical
CH3O              
        methoxy, radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
Methoxy, radical
CH3O              
        methoxy, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Methoxy, anion
CH4O              
        ch3ohr
REF: <B> REF: </B> R. M. Lees, J. G. Baker, J. Chem. Phys., 48, 5299 (1968).
Methanol (Geo)
CH4O              
        methanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methanol
H3LiCO            
        lioch3r
REF: <B> REF: </B> M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)
Lithium methoxide (Geo)
H3LiCO            
        lithium methoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).
Lithium methoxide
H3BCO             
        bh3co
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. P. Strandberg, C. S. Pearsall, M. T. Weiss, J. Chem. Phys., 17, 429 (1949).
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Lloyd, N. Lynaugh, Chem. Comm. 1545 (1970).
BH3CO
H3BCO             
        bh3cor
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
BH3CO (Geo)
C2H2O             
        ch2cor
REF: <B> REF: </B> A. P. Cox, L. F. Thomas, J. Sheridan, Spectrochim. Acta, 15, 542 (1959).
Ketene (Geo)
C2H2O             
        ketene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ketene
C2H4O             
        acetaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetaldehyde
C2H4O             
        ch3chor
REF: <B> REF: </B> R. W. Kilb, C. C. Lin, E. B. Wilson, Jr., J. Chem. Phys., 26, 1695 (1957).
Acetaldehyde (Geo)
C2H4O             
        ethylene oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Ethylene oxide
C2H5O             
        ethoxy, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Ethoxy, anion
C2H6O             
        ch3och3r
REF: <B> REF: </B> U. Blukis, P. H. Kasai, R. J. Myers, J. Chem. Phys., 38, 2753 (1963).
Dimethyl ether (Geo)
C2H6O             
        dimethyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethyl ether
C2H6O             
        ethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Ethanol
C3H2O             
        propynal
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Propynal
C3H4O             
        acrolein
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acrolein
C3H4O             
        ch2chchor
REF: <B> REF: </B> K. Kuchitsu, T. Fukuyama, Y. Marino, J. Mol. Struct., 1, 463 (1968).
Acrolein (Geo)
C3H6O             
        acetone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetone
C3H6O             
        acetoner
REF: <B> REF: </B> R. Nelson, L. Pierce, J. Mol. Spectrosc. 18, 344 (1965).
Acetone (Geo)
C3H6O             
        propanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Propanal
C3H6O             
        trimethylene oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylene oxide
C3H8O             
        isopropanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Isopropanol
C3H8O             
        methyl ethyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Methyl ethyl ether
C3H8O             
        propanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Propanol
C4H4O             
        acetyl acetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Acetyl acetylene
C4H4O             
        furan
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Furan
C4H4O             
        furanr
REF: <B> REF: </B> B. Bak, D. Christensen, W. B. Dixon, L. Hansen-Nygarrd, J. Rastrup-Anderson, M. Shottlander, J. Mol. Spectrosc., 9, 124 (1962).
Furan (Geo)
C4H6O             
        2,3-dihydrofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dihydrofuran
C4H6O             
        crotonaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Crotonaldehyde
C4H6O             
        divinyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Divinyl ether
C4H8O             
        butanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Butanal
C4H8O             
        isobutanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Isobutanal
C4H8O             
        methyl ethyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Methyl ethyl ketone
C4H8O             
        tetrahydrofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tetrahydrofuran
C4H10O            
        diethyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diethyl ether
C4H10O            
        t-butanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
t-Butanol
C5O               
        c5or
REF: <B> REF: </B> R. Janoschek, IUPAC Report, (2001).
C-C-C-C-C-O (Geo)
C5H8O             
        2,3-dihydro-5-methyl-furan
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dihydro-5-methyl-furan
C5H8O             
        2-ethylacrolein
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Ethylacrolein
C5H8O             
        3,4-dihydro-2h-pyran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dihydro-2H-pyran
C5H8O             
        3-penten-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Penten-2-one
C5H8O             
        cyclopentanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Cyclopentanone
C5H10O            
        diethyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Diethyl ketone
C5H10O            
        tetrahydropyran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tetrahydropyran
C5H12O            
        t-butyl methyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
t-Butyl methyl ether
C6H5O             
        phenoxy, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Phenoxy, anion
C6H6O             
        phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Phenol
C6H10O            
        4-methyl-3-penten-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-3-penten-2-one
C6H10O            
        cyclohexanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Cyclohexanone
C6H12O            
        methyl neopentyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl neopentyl ketone
C6H14O            
        di-isopropyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Di-isopropyl ether
C7H6O             
        benzaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Benzaldehyde
C7H8O             
        anisole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Anisole
C7H8O             
        m-cresol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Cresol
C7H8O             
        o-cresol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Cresol
C7H8O             
        p-cresol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Cresol
C7H10O            
        2-methyl-5-hexen-3-yn-2-ol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-5-hexen-3-yn-2-ol
C7H10O            
        2-norbornanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Norbornanone
C7H10O            
        cis-2,3-epoxybicyclo[2.2.1]heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-2,3-Epoxybicyclo[2.2.1]heptane
C7H10O            
        norbornan-7-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Norbornan-7-one
C7H12O            
        1-methoxy cyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methoxy cyclohexene
C7H12O            
        bicyclo[2.2.1]heptan-7-ol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo[2.2.1]heptan-7-ol
C7H12O            
        cis-1,2-epoxycycloheptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-1,2-Epoxycycloheptane
C7H12O            
        cycloheptanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cycloheptanone
C7H14O            
        2,4-dimethyl 3-pentanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dimethyl 3-pentanone
C7H14O            
        2-methyl cis-cyclohexanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl cis-cyclohexanol
C7H14O            
        3,3-dimethyl-2-pentanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3-Dimethyl-2-pentanone
C7H14O            
        4-heptanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Heptanone
C7H14O            
        heptanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Heptanal
C7H14O            
        t-butyl ethyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butyl ethyl ketone
C7H16O            
        n-heptanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Heptanol
C7H16O            
        t-butyl isopropyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butyl isopropyl ether
C8H6O             
        benzofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzofuran
C8H8O             
        1,3-dihydro isobenzofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Dihydro isobenzofuran
C8H8O             
        1-phenylethenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Phenylethenol
C8H8O             
        2,3-dihydro-benzofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dihydro-benzofuran
C8H8O             
        acetophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acetophenone
C8H10O            
        2,3-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl phenol
C8H10O            
        2,4-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dimethyl phenol
C8H10O            
        2,5-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dimethyl phenol
C8H10O            
        2,6-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethyl phenol
C8H10O            
        2-ethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Ethyl phenol
C8H10O            
        3,4-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethyl phenol
C8H10O            
        3,5-dimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5-Dimethyl phenol
C8H10O            
        3-ethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl phenol
C8H10O            
        4-ethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Ethyl phenol
C8H10O            
        benzyl alcohol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzyl alcohol
C8H10O            
        ethoxybenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethoxybenzene
C8H10O            
        phenetole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Phenetole
C8H12O            
        1-methylnorcamphor
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methylnorcamphor
C8H12O            
        bicyclo[2.2.2]octanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo[2.2.2]octanone
C8H12O            
        bicyclo[3.2.1]octan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo[3.2.1]octan-2-one
C8H12O            
        bicyclo[3.2.1]octan-3-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo[3.2.1]octan-3-one
C8H12O            
        bicyclo[3.2.1]octan-8-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo[3.2.1]octan-8-one
C8H12O            
        cis-bicyclo[3.3.0]-octan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-Bicyclo[3.3.0]-octan-2-one
C8H12O            
        trans-bicyclo[3.3.0]-octan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
trans-Bicyclo[3.3.0]-octan-2-one
C8H14O            
        3-oxabicyclo[3,2,2]nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Oxabicyclo[3,2,2]nonane
C8H14O            
        6-methyl-5-hepten-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6-Methyl-5-hepten-2-one
C8H14O            
        8-oxatricyclo[3,2,1,0(1,5)]octane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Oxatricyclo[3,2,1,0(1,5)]octane
C8H14O            
        bicyclo(2.2.2)octan-2-ol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclo(2.2.2)octan-2-ol
C8H14O            
        cis-1,2-epoxycyclooctane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-1,2-Epoxycyclooctane
C8H14O            
        cyclooctanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclooctanone
C8H16O            
        2,2,4-trimethyl-3-pentanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,4-Trimethyl-3-pentanone
C8H16O            
        2-octanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Octanone
C8H16O            
        3,3,4-trimethyl pentan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3,4-Trimethyl pentan-2-one
C8H16O            
        3-octanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Octanone
C8H16O            
        4-octanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Octanone
C8H16O            
        octanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octanal
C8H18O            
        1-octanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Octanol
C8H18O            
        1-tert-butoxybutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Tert-butoxybutane
C8H18O            
        2-(1,1-dimethylethoxy)-butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-(1,1-Dimethylethoxy)-butane
C8H18O            
        di-n-butyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-butyl ether
C8H18O            
        di-sec-butyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-sec-butyl ether
C8H18O            
        sec-butyl-tert-butyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
sec-Butyl-tert-butyl ether
C8H18O            
        tert-butyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
tert-Butyl ether
C8H18O            
        tert-butyl isobutyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
tert-Butyl isobutyl ether
C9H10O            
        3,4-dihydro-1h-2-benzopyran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dihydro-1H-2-benzopyran
C9H10O            
        3,4-dihydro-2h-1-benzopyran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dihydro-2H-1-benzopyran
C9H10O            
        benzyl methyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzyl methyl ketone
C9H12O            
        2(-1-methylethyl)-phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2(-1-Methylethyl)-phenol
C9H12O            
        2,4,6-trimethyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethyl phenol
C9H12O            
        3(-1-methylethyl)-phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3(-1-Methylethyl)-phenol
C9H12O            
        4-(1methylethyl)-phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-(-1-Methylethyl)-phenol
C9H14O            
        2,6,6-trimethyl-2-cyclohexen-1-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6,6-Trimethyl-2-cyclohexen-1-one
C9H14O            
        bicycle[3.3.1]nonan-9-one -check -3-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicycle[3.3.1]nonan-9-one -check -3-one
C9H14O            
        cis octahydro-2h-inden-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis Octahydro-2H-inden-2-one
C9H14O            
        trans octahydro-2h-inden-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
trans Octahydro-2H-inden-2-one
C9H16O            
        cyclononanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclononanone
C9H18O            
        2,6-dimethyl-4-heptanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethyl-4-heptanone
C9H18O            
        2-nonanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Nonanone
C9H18O            
        3,3,4,4-tetramethyl-2-pentanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,3,4,4-Tetramethyl-2-pentanone
C9H18O            
        5-nonanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Nonanone
C9H18O            
        di-tert-butyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-tert-butyl ketone
C9H20O            
        1-nonanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Nonanol
C9H20O            
        amyl-t-butyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Amyl-t-butyl ether
C9H20O            
        butyl 1,1-dimethylpropyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butyl 1,1-dimethylpropyl ether
C10H10O           
        4-phenyl-3-buten-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Phenyl-3-buten-2-one
C10H14O           
        2-adamantone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Adamantone
C10H14O           
        2-isopropyl-4-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Isopropyl-4-methylphenol
C10H14O           
        2-isopropyl-5-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Isopropyl-5-methylphenol
C10H14O           
        2-isopropyl-6-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Isopropyl-6-methylphenol
C10H14O           
        2-methyl-5-isopropylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-5-isopropylphenol
C10H14O           
        3-isopropyl-2-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Isopropyl-2-methylphenol
C10H14O           
        3-methyl-2-isopropylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-2-isopropylphenol
C10H14O           
        3-methyl-5-isopropylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-5-isopropylphenol
C10H14O           
        4-isopropyl-2-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Isopropyl-2-methylphenol
C10H14O           
        4-isopropyl-3-methylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Isopropyl-3-methylphenol
C10H14O           
        4-methyl-3-isopropylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-3-isopropylphenol
C10H14O           
        m-tert-butylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-tert-Butylphenol
C10H14O           
        o-sec-butylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-sec-Butylphenol
C10H14O           
        o-tert-butylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-tert-Butylphenol
C10H14O           
        p-sec-butylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-sec-Butylphenol
C10H14O           
        p-tert-butyl phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-tert-Butyl phenol
C10H16O           
        1-adamantol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Adamantol
C10H16O           
        2-adamantol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Adamantol
C10H16O           
        camphor
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Camphor
C10H16O           
        octahydro-3a-methyl-cis-2h-inden-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octahydro-3a-methyl-cis-2H-inden-2-one
C10H16O           
        octahydro-3a-methyl-trans-2h-inden-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octahydro-3a-methyl-trans-2H-inden-2-one
C10H18O           
        beta-caran-3-ol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Beta-caran-3-ol
C10H18O           
        cyclodecanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclodecanone
C10H20O           
        2,2,5,5-tetramethyl-3-hexanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,5,5-Tetramethyl-3-hexanone
C10H22O           
        decanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Decanol
C10H22O           
        dipentyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipentyl ether
C11H14O           
        2,4,5-trimethyl-acetophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,5-Trimethyl-acetophenone
C11H14O           
        2,4,6-trimethyl-acetophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethyl-acetophenone
C11H16O           
        2-tert-butyl-p-cresol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-tert-Butyl-p-cresol
C11H16O           
        3-methyl-2-phenylbutane-2-ol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-2-phenylbutane-2-ol
C11H20O           
        cycloundecanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cycloundecanone
C11H22O           
        2,2,6,6-tetramethyl-4-heptanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,6,6-Tetramethyl-4-heptanone
C11H22O           
        dipentyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipentyl ketone
C11H24O           
        decyl methyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Decyl methyl ether
C12H8O            
        dibenzofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibenzofuran
C12H10O           
        m-hydroxybiphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Hydroxybiphenyl
C12H10O           
        o-hydroxybiphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Hydroxybiphenyl
C12H10O           
        p-hydroxybiphenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Hydroxybiphenyl
C12H16O           
        isobutyl phenyl ketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isobutyl phenyl ketone
C12H18O           
        2,6-diisopropylphenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Diisopropylphenol
C13H10O           
        benzophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzophenone
C14H10O           
        anthone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Anthone
C21H30O           
        1,1'-diadamantylketone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1'-Diadamantylketone
NO                
        nitric oxide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  237.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitric oxide, cation
NO                
        nitric oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitric oxide
NO                
        nor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrogen oxide (Geo)
LiNO              
        lionr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium oxynitride (Geo)
CNO               
        nco
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
NCO
HCNO              
        hncor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen isocyanate (Geo)
HCNO              
        hydrogen isocyanate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hydrogen isocyanate
CH3NO             
        formamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Formamide
CH3NO             
        hconh2r
REF: <B> REF: </B> D. R. Johnson, F. J. Lovas, W. H. Kirchhoff, J. Phys. Chem. Ref. Data, 1, 1011 (1972).
Formamide (Geo)
C2H5NO            
        acetaldoxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acetaldoxime
C2H5NO            
        acetamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acetamide
C3H3NO            
        isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isoxazole
C3H3NO            
        oxalone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Oxalone
C3H5NO            
        acrylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acrylamine
C3H5NO            
        methoxyacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methoxyacetonitrile
C3H7NO            
        dimethylformamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Dimethylformamide
C3H7NO            
        n-methyl acetamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methyl acetamide
C3H7NO            
        propanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Propanamide
C3H9NO            
        dimethylaminomethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethylaminomethanol
C4H5NO            
        3-methyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl isoxazole
C4H5NO            
        5-methyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Methyl isoxazole
C4H7NO            
        2-pyrrolidinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Pyrrolidinone
C4H7NO            
        4,5-dihydro-2-methyl oxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,5-Dihydro-2-methyl oxazole
C4H7NO            
        methacrylamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methacrylamide
C4H9NO            
        2-methyl propanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl propanamide
C4H9NO            
        butanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butanamide
C4H9NO            
        isobutylamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isobutylamide
C4H9NO            
        n,n-dimethyl acetamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
N,N-dimethyl acetamide
C4H11NO           
        n,n-diethyl-hydroxylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Diethyl-hydroxylamine
C5H5NO            
        2-pyridinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Pyridinol
C5H5NO            
        3-pyridinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Pyridinol
C5H5NO            
        4-pyridinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Pyridinol
C5H5NO            
        pyridine 1 oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pyridine 1 oxide
C5H7NO            
        3,5-dimethyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5-Dimethyl isoxazole
C5H9NO            
        1-methyl-2-pyrrolidinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl-2-pyrrolidinone
C5H9NO            
        2-ethyl-4,5-dihydro-oxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Ethyl-4,5-dihydro-oxazole
C5H9NO            
        n,n-dimethylamino-2-propen-3-al
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylamino-2-propen-3-al
C5H11NO           
        1-(dimethylamino)-2-propanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-(Dimethylamino)-2-propanone
C5H11NO           
        2,2-dimethyl-propanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Dimethyl-propanamide
C5H11NO           
        n,n-dimethyl propanamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl propanamide
C6H7NO            
        2-hydroxy-6-methylpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Hydroxy-6-methylpyridine
C6H7NO            
        2-Methyl-3-pyridinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-3-pyridinol
C6H7NO            
        3-hydroxy-2-methylpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Hydroxy-2-methylpyridine
C6H7NO            
        3-hydroxy-6-methylpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Hydroxy-6-methylpyridine
C6H7NO            
        4-hydroxy-2-methylpyridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Hydroxy-2-methylpyridine
C6H7NO            
        6-methyl-2(1h)-pyridinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
6-Methyl-2(1H)-pyridinone
C6H7NO            
        m-amino phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Amino phenol
C6H7NO            
        o-amino phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Amino phenol
C6H7NO            
        p-amino phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Amino phenol
C6H9NO            
        trimethyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethyl isoxazole
C6H11NO           
        caprolactam
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Caprolactam
C6H11NO           
        cyclohexanone oxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclohexanone oxime
C6H13NO           
        n,n-diethyl acetamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Diethyl acetamide
C6H13NO           
        n,n-dimethylbutyramine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylbutyramine
C7H5NO            
        benzoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzoxazole
C7H5NO            
        isocyanatobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isocyanatobenzene
C7H7NO            
        benzamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzamide
C7H11NO           
        n,n-dimethylamino-2,4-pentadiene-5-al
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylamino-2,4-pentadiene-5-al
C7H13NO           
        2-methoxy-3,3-dimethylbutanenitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methoxy-3,3-dimethylbutanenitrile
C7H15NO           
        n,n-diethylaminoacetone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Diethylaminoacetone
C7H15NO           
        n,n-dimethyl-tert-butylcarboxamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl-tert-butylcarboxamide
C8H5NO            
        alpha-oxo benzeneacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
alpha-oxo Benzeneacetonitrile
C8H9NO            
        1,3-dimethyl-2-nitroso-benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-dimethyl-2-nitroso-benzene
C8H9NO            
        n-methyl-n-phenyl formamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-methyl-N-phenyl formamide
C8H17NO           
        octanone-1-oxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octanone-1-oxime
C8H17NO           
        octanone-2-oxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octanone-2-oxime
C8H17NO           
        octanone-3-oxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octanone-3-oxime
C8H17NO           
        octanone-4-oxime
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octanone-4-oxime
C9H7NO            
        2(1h)-quinolinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2(1H)-Quinolinone
C9H7NO            
        3-phenyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Phenyl isoxazole
C9H7NO            
        4-quinolinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Quinolinol
C9H7NO            
        5-phenyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Phenyl isoxazole
C9H7NO            
        8-quinolinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Quinolinol
C9H7NO            
        a-cyanoacetophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
a-Cyanoacetophenone
C9H11NO           
        2,4,6-trimethylnitrosobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethylnitrosobenzene
C9H11NO           
        n,n-dimethyl benzamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl benzamide
C9H13NO           
        n,n-dimethyamino-2,4,6-heptatriene-7-al
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyamino-2,4,6-heptatriene-7-al
C9H17NO           
        2,2,6,6-tetramethyl-4-piperidinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,6,6-Tetramethyl-4-piperidinone
C10H9NO           
        2-methyl-4-hydroxyquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-4-hydroxyquinoline
C10H9NO           
        2-methyl-8-quinolinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-8-quinolinol
C10H9NO           
        3-methyl-5-phenyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-5-phenyl isoxazole
C10H9NO           
        4-methyl-2-hydroxyquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl-2-hydroxyquinoline
C10H9NO           
        5-methyl-3-phenyl isoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Methyl-3-phenyl isoxazole
C10H9NO           
        beta-cyanopropiophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
beta-Cyanopropiophenone
C10H11NO          
        2,4,6-trimethylbenzonitrile, n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethylbenzonitrile, N-oxide
C10H13NO          
        2-(dimethylamino)-acetophenone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-(Dimethylamino)-acetophenone
C10H13NO          
        n,n,4-trimethyl benzamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N,4-Trimethyl benzamide
C11H13NO          
        (e)-3-(methylamino)-1-phenyl-but-2-enone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-3-(Methylamino)-1-phenyl-but-2-enone
C11H15NO          
        1-propanone, 2-(dimethylamino)-1-phenyl-
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Propanone, 2-(dimethylamino)-1-phenyl-
C11H15NO          
        2-propanamine, 2-methyl-n-(phenylmethylene)-, n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide
C11H17NO          
        1-adamantanecarboxamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Adamantanecarboxamide
C11H23NO          
        n,n-dimethylnonamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylnonamide
C12H9NO           
        phenoxazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenoxazine
C12H17NO          
        2-(diethylamino)-1-phenylethanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-(Diethylamino)-1-phenylethanone
C13H9NO           
        9,10-dihydro-9-oxoacridine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Dihydro-9-oxoacridine
C13H11NO          
        benzenamine, n-(phenylmethylene)-, n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzenamine, N-(phenylmethylene)-, N-oxide
C13H19NO          
        1-propanone, 2-(diethylamino)-1-phenyl-
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Propanone, 2-(diethylamino)-1-phenyl-
C13H21NO          
        n,n-dimethyl-1-adamantylcarboxamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl-1-adamantylcarboxamide
C14H21NO          
        4-isopropylbenzylidene t-butylamine n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Isopropylbenzylidene t-butylamine N-oxide
N2O               
        n2or
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrous oxide (Geo)
N2O               
        nitrous oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Nitrous oxide
CH4N2O            
        urea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Urea
C2H6N2O           
        n-methyl urea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methyl urea
C4H6N2O           
        dimethyl furazan
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl furazan
C4H10N2O          
        isopropylurea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopropylurea
C5H8N2O           
        5-amino-3,4-dimethylisoxazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Amino-3,4-dimethylisoxazole
C5H12N2O          
        (1-methylpropyl) urea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(1-Methylpropyl) urea
C5H12N2O          
        n,n-diethylurea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-diethylurea
C5H12N2O          
        tetramethylurea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethylurea
C13H12N2O         
        CEB r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
CEB (Torsion angle) (Geo)
C14H14N2O         
        1D88_B3P r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
1D88_B3P (Torsion angle) (Geo)
C4H5N3O           
        4-amino-2(1h)-pyrimidinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Amino-2(1H)-pyrimidinone
C22H26N4O         
        2ME_B3P r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
2ME_B3P (Torsion angle) (Geo)
O2                
        o2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
Oxygen, triplet state (Geo)
O2                
        oxygen (singlet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
Oxygen (Singlet)
O2                
        oxygen (triplet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Element in its standard state.
Oxygen (Triplet)
H2O2              
        h2o2r
REF: <B> REF: </B> W. C. Oelfke, W. Gordy, J. Chem. Phys., 51, 5336 (1969).
Hydrogen peroxide (Geo)
H2O2              
        hydrogen peroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen peroxide
H3LiO2            
        lioh.h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiOH.H2O
H3LiO2            
        lioh.h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiOH.H2O (Geo)
H4LiO2            
        li(+)(h2o)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)2
H4LiO2            
        li(+)(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)2 (Geo)
Li2O2             
        lithium peroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium peroxide
H2Li2O2           
        lithium hydroxide dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -170.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium hydroxide dimer
H2BeO2            
        beryllium di-hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium di-hydroxide
BO2               
        bo2.
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BO2.
BO2               
        bo2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BO2. (Geo)
HBO2              
        boron oxide hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Boron oxide hydroxide
HBO2              
        hobo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
HOBO
H3BO2             
        dihydroxyborane(1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Guest, J. B. Pedley, M. Horn, J. Chem. Thermodyn., 1, 345 (1969).
Dihydroxyborane(1)
LiBO2             
        libo2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
LiBO2
B2O2              
        o-b-b-o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Thomson, F. W. Dalby, Can J. Phys., 47, 1155 (1969).
O-B-B-O
B2O2              
        obbor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
O-B-B-O (Geo)
CO2               
        carbon dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   13.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
Carbon dioxide
CO2               
        co2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Carbon dioxide (Geo)
HCO2              
        formate, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Formate, anion
CH2O2             
        formic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Formic acid
CH2O2             
        hcoohr
REF: <B> REF: </B> G. H. Kwei, R. F. Curl, J. Chem. Phys., 32, 1592 (1960).
Formic acid (Geo)
C2H2O2            
        chochor
REF: <B> REF: </B> K. Kuchitsu, T. Fukuyama, Y. Marino, J. Mol. Struct., 1, 463 (1968).
trans Glyoxal (Geo)
C2H2O2            
        trans glyoxal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
trans Glyoxal
C2H3O2            
        acetate, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.
Acetate, anion
C2H4O2            
        acetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetic acid
C2H4O2            
        hcooch3r
REF: <B> REF: </B> R. F. Curl, Jr. J. Chem. Phys., 30, 1529 (1959).
Methyl formate (Geo)
C2H4O2            
        methyl formate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. A. Sweigart, D. W. Turner, J. Am. Chem. Soc., 94, 5592 (1972).
Methyl formate
C2H6O2            
        dimethyl peroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethyl peroxide
C2H6O2            
        ethylene glycol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Ethylene glycol
C2H8O2            
        h2o - ch3och3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H2O - CH3OCH3 (Geo)
H7BC2O2           
        dimethoxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Dimethoxyborane
C3O2              
        c3o2r
REF: <B> REF: </B> R. Janoschek, Sulfur Rep., 21 (1999).
Carbon suboxide (Geo)
C3O2              
        carbon suboxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon suboxide
C3H4O2            
        2-oxo-propanal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Oxo-propanal
C3H4O2            
        2-propenoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Propenoic acid
C3H4O2            
        beta-propiolactone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
beta-Propiolactone
C3H6O2            
        1,3-dioxalane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Dioxalane
C3H6O2            
        ethyl formate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl formate
C3H6O2            
        methyl acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl acetate
C3H6O2            
        propionic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Propionic acid
C3H8O2            
        1,3-propanediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Propanediol
C3H8O2            
        2-methoxyethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methoxyethanol
C3H8O2            
        dimethoxymethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethoxymethane
C3H8O2            
        propylene glycol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Propylene glycol
C4H6O2            
        2-butenoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Butenoic acid
C4H6O2            
        2-methyl-2-propenic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-2-propenic acid
C4H6O2            
        diacetyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diacetyl
C4H6O2            
        gamma butyrolactone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
gamma Butyrolactone
C4H6O2            
        methyl 2-propenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 2-propenoate
C4H8O2            
        1,1 dimethoxy ethene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1 Dimethoxy ethene
C4H8O2            
        1,3 dioxan
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3 Dioxan
C4H8O2            
        1,4-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
1,4-Dioxane
C4H8O2            
        ethyl acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl acetate
C4H10O2           
        1,2-dimethoxyethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Dimethoxyethane
C4H10O2           
        1,4 butandiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4 Butandiol
C4H10O2           
        diethyl peroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diethyl peroxide
C4H10O2           
        dimethyl acetal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Dimethyl acetal
C5H8O2            
        acetylacetone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Acetylacetone
C5H10O2           
        ethyl propionate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl propionate
C5H10O2           
        isopropyl acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Isopropyl acetate
C5H12O2           
        1,5 pentandiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,5 Pentandiol
C6H4O2            
        p-benzoquinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
p-Benzoquinone
C6H4O2            
        pquinoner
REF: <B> REF: </B> J. Trotter, Acta Crystallogr., 13, 86 (1960).
p-Benzoquinone (Geo)
C6H6O2            
        1,2-benzenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Benzenediol
C6H6O2            
        hydroquinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hydroquinone
C6H6O2            
        resorcinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Resorcinol
C6H8O2            
        1,3-cyclohexanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Cyclohexanedione
C6H8O2            
        1,4-cyclohexanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Cyclohexanedione
C6H10O2           
        2,4-hexanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Hexanedione
C6H10O2           
        2-oxepanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Oxepanone
C6H10O2           
        3-methyl-2,4-pentandione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-2,4-pentandione
C6H10O2           
        ethyl-(e)-2-butenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl-(E)-2-butenoate
C6H12O2           
        1,1-dimethoxy-2-butene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethoxy-2-butene
C6H12O2           
        4-hydroxy-4-methylpentan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Hydroxy-4-methylpentan-2-one
C6H12O2           
        5,5-dimethyl-1,3-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,5-Dimethyl-1,3-dioxane
C6H12O2           
        cis-2,4-dimethyl-1,3-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-2,4-Dimethyl-1,3-dioxane
C6H12O2           
        ethyl butanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl butanoate
C6H12O2           
        hexanoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexanoic acid
C6H12O2           
        methyl 2-methylbutanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 2-methylbutanoate
C6H12O2           
        methyl 2,2-dimethyl-propanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 2,2-dimethyl-propanoate
C6H12O2           
        methyl 3-methylbutanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 3-methylbutanoate
C6H12O2           
        methyl pentanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl pentanoate
C6H12O2           
        t-butyl acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butyl acetate
C6H12O2           
        trans 4,5-dimethyl-1,3-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
trans 4,5-Dimethyl-1,3-dioxane
C6H14O2           
        1,1-diethoxy ethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Diethoxy ethane
C6H14O2           
        1,1-dimethoxy-butane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethoxy-butane
C6H14O2           
        1,2-diethoxy ethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diethoxy ethane
C6H14O2           
        1,6-hexanediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,6-Hexanediol
C6H14O2           
        2,3-dimethyl-2,3-butanediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl-2,3-butanediol
H7BC6O2           
        dihydoxyphenylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dihydoxyphenylborane
C7H6O2            
        3-(2-furanyl)-2-propenal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-(2-Furanyl)-2-propenal
C7H6O2            
        benzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Benzoic acid
C7H6O2            
        phenyl formate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenyl formate
C7H6O2            
        tropolone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tropolone
C7H8O2            
        3-methyl-1,2-benzenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Methyl-1,2-benzenediol
C7H8O2            
        4-methyl 1,2-benzenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methyl 1,2-Benzenediol
C7H10O2           
        ethyl 2-methylene-3-butenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 2-methylene-3-butenoate
C7H10O2           
        ethyl 2-pentynoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 2-pentynoate
C7H10O2           
        ethyl 3-pentynoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 3-pentynoate
C7H10O2           
        ethyl 4-pentynoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 4-pentynoate
C7H12O2           
        3,5-heptanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5-Heptanedione
C7H12O2           
        3-ethyl-2,4-pentanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethyl-2,4-pentanedione
C7H12O2           
        5-methyl-2,4-hexanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Methyl-2,4-hexanedione
C7H12O2           
        butyl 2-propenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butyl 2-propenoate
C7H12O2           
        ethyl (z)-2-pentenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl (Z)-2-pentenoate
C7H12O2           
        ethyl (z)-3-pentenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl (Z)-3-pentenoate
C7H12O2           
        ethyl 4-pentenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 4-pentenoate
C7H12O2           
        ethyl trans-2-pentenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl trans-2-pentenoate
C7H12O2           
        heptanolactone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Heptanolactone
C7H12O2           
        isopropyl 2-butenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopropyl 2-butenoate
C7H12O2           
        propyl (e)-2-butenoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Propyl (E)-2-butenoate
C7H14O2           
        (2a,4a,6b)-2,4,6-trimethyl-1,3-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane
C7H14O2           
        1,1-dimethoxycyclopentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethoxycyclopentane
C7H14O2           
        1,1-dimethylpropyl acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethylpropyl acetate
C7H14O2           
        ethyl 2-methylbutanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 2-methylbutanoate
C7H14O2           
        ethyl 3-methylbutanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 3-methylbutanoate
C7H14O2           
        ethyl pentanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl pentanoate
C7H14O2           
        methyl 3,3-dimethylbutanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 3,3-dimethylbutanoate
C7H14O2           
        methyl hexanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl hexanoate
C7H16O2           
        1,3-diethoxypropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Diethoxypropane
C7H16O2           
        1,7-heptanediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,7-Heptanediol
C8H8O2            
        m-methylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Methylbenzoic acid
C8H8O2            
        methyl benzoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl benzoate
C8H8O2            
        o-methylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Methylbenzoic acid
C8H8O2            
        p-methylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Methylbenzoic acid
C9H10O2           
        1,3-dioxolane-2-phenyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Dioxolane-2-phenyl
C9H10O2           
        2,3-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethylbenzoic acid
C9H10O2           
        2,4-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dimethylbenzoic acid
C9H10O2           
        2,5-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dimethylbenzoic acid
C9H10O2           
        2,6-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethylbenzoic acid
C9H10O2           
        2-ethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Ethylbenzoic acid
C9H10O2           
        3,4-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4-Dimethylbenzoic acid
C9H10O2           
        3,5-dimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5-Dimethylbenzoic acid
C9H10O2           
        3-ethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Ethylbenzoic acid
C9H10O2           
        4-ethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Ethylbenzoic acid
C9H10O2           
        methyl 4-methylbenzoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl 4-methylbenzoate
C10H8O2           
        1,2-naphthalenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Naphthalenediol
C10H8O2           
        1,3-naphthalenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Naphthalenediol
C10H8O2           
        1,4-naphthalenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Naphthalenediol
C10H8O2           
        2,3-naphthalenediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Naphthalenediol
C10H10O2          
        1-phenyl-1,3-butanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Phenyl-1,3-butanedione
C10H12O2          
        2,3,4-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,4-Trimethylbenzoic acid
C10H12O2          
        2,3,5-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,5-Trimethylbenzoic acid
C10H12O2          
        2,3,6-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,6-Trimethylbenzoic acid
C10H12O2          
        2,4,5-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,5-Trimethylbenzoic acid
C10H12O2          
        2,4,6-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethylbenzoic acid
C10H12O2          
        2-isopropyl benzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Isopropyl benzoic acid
C10H12O2          
        2-methyl-2-phenyl-1,3-dioxolane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-2-phenyl-1,3-dioxolane
C10H12O2          
        3,4,5-trimethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,4,5-Trimethylbenzoic acid
C10H12O2          
        3-isopropyl benzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Isopropyl benzoic acid
C10H12O2          
        4-isopropyl benzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Isopropyl benzoic acid
C10H14O2          
        2-isopropyl-6-methyl-pyrocatechol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Isopropyl-6-methyl-pyrocatechol
C10H18O2          
        cyclohexyl butanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclohexyl butanoate
C10H20O2          
        ethyl octanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl octanoate
C10H22O2          
        1,10-decanediol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,10-Decanediol
C11H8O2           
        1-naphthoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Naphthoic acid
C11H8O2           
        isonaphthoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isonaphthoic acid
C11H14O2          
        2,3,4,5-tetramethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,4,5-Tetramethylbenzoic acid
C11H14O2          
        2,3,4,6-tetramethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,4,6-Tetramethylbenzoic acid
C11H14O2          
        2,3,5,6-tetramethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,5,6-Tetramethylbenzoic acid
C11H14O2          
        p-tert-butyl benzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-tert-Butyl benzoic acid
C11H20O2          
        oxacyclododecan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Oxacyclododecan-2-one
C11H22O2          
        ethyl nonanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl nonanoate
C11H24O2          
        1,1-dibutoxypropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dibutoxypropane
C12H16O2          
        5,5-dimethyl-2-phenyl-1,3-dioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,5-Dimethyl-2-phenyl-1,3-dioxane
C12H16O2          
        pentamethylbenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentamethylbenzoic acid
C12H22O2          
        2,2,6,6-tetramethyl-3,5-heptanedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,6,6-Tetramethyl-3,5-heptanedione
C12H24O2          
        ethyl decanoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl decanoate
C13H8O2           
        xanthone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Xanthone
C13H10O2          
        phenyl benzoate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenyl benzoate
C14H8O2           
        9,10-anthroquinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Anthroquinone
C14H8O2           
        9,10-phenanthroquinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
9,10-Phenanthroquinone
NO2               
        nitrogen dioxide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  233.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).
Nitrogen dioxide, cation
NO2               
        nitrogen dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrogen dioxide
NO2               
        no2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrogen dioxide (Geo)
HNO2              
        hno2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrous acid (cis) (Geo)
HNO2              
        hno2transr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrous acid (trans) (Geo)
HNO2              
        nitrous acid, cis
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. P. Cox, A. H. Brittain, D. J. Finnigan, Trans. Faraday Soc., 67, 2179, (1971).
Nitrous acid, cis
HNO2              
        nitrous acid, trans
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. P. Cox, A. H. Brittain, D. J. Finnigan, Trans. Faraday Soc., 67, 2179, (1971).
Nitrous acid, trans
CH3NO2            
        methyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl nitrite
CH3NO2            
        nitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitromethane
C2H5NO2           
        ethyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl nitrite
C2H5NO2           
        glycine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Glycine
C2H5NO2           
        methyl carbamate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl carbamate
C2H5NO2           
        nitroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Nitroethane
C3H7NO2           
        alanine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Alanine
C3H7NO2           
        beta-alanine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
beta-Alanine
C3H7NO2           
        isopropylnitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopropylnitrite
C3H7NO2           
        n-methylglycine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methylglycine
C3H7NO2           
        propyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Propyl nitrite
C3H7NO2           
        urethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Urethane
C4H5NO2           
        methyl cyanoacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl cyanoacetate
C4H5NO2           
        succinimide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Succinimide
C4H9NO2           
        2-nitrobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
2-Nitrobutane
C4H9NO2           
        2-nitroisobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Yu. K. Knobel, E. A. Miroschnichenko, Yu. A. Lebedev, Dokl. Akad. Nauk SSSR, 190, 348 (1970).
2-Nitroisobutane
C4H9NO2           
        4-aminobutanoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Aminobutanoic acid
C4H9NO2           
        isobutyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isobutyl nitrite
C4H9NO2           
        n-butyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Butyl nitrite
C4H9NO2           
        sec-butyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sec-butyl nitrite
C4H9NO2           
        t-butyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butyl nitrite
C4H11NO2          
        diethanolamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethanolamine
C5H5NO2           
        n-methylmaleimide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methylmaleimide
C5H7NO2           
        glutarimide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Glutarimide
C5H7NO2           
        n-methylsuccinimide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Methylsuccinimide
C5H9NO2           
        proline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Proline
C5H11NO2          
        5-aminovaleric acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Aminovaleric acid
C5H11NO2          
        n,n-dimethylglycine methyl ester
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylglycine methyl ester
C5H11NO2          
        tert-pentyl nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
tert-Pentyl nitrite
C5H11NO2          
        valine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Valine
C5H13NO2          
        1,1-dimethoxy-trimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dimethoxy-trimethylamine
C6H5NO2           
        niacin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Niacin
C6H5NO2           
        nitrobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitrobenzene
C6H5NO2           
        ortho-nitroso-phenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
ortho Nitroso-phenol
C6H9NO2           
        ethyl 2-cyanopropionate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl 2-cyanopropionate
C6H13NO2          
        ethyl n,n-dimethylglycinate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl N,N-dimethylglycinate
C6H13NO2          
        hexanoic acid, 6-amino-
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexanoic acid, 6-amino-
C6H13NO2          
        isoleucine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Isoleucine
C6H13NO2          
        leucine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Leucine
C6H13NO2          
        methyl n,n-dimethylalaninate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl N,N-dimethylalaninate
C6H15NO2          
        n,n-dimethylacetamide dimethyl acetal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethylacetamide dimethyl acetal
C7H7NO2           
        m-aminobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Aminobenzoic acid
C7H7NO2           
        o-aminobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Aminobenzoic acid
C7H7NO2           
        p-aminobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Aminobenzoic acid
C7H7NO2           
        p-nitrotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Nitrotoluene
C7H7NO2           
        phenylnitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenylnitromethane
C7H7NO2           
        salr
REF: <B> REF: </B> J. O. Morley, J. Chem. Soc. Perkin Trans. II, (1987), (in press).
Salicylaldoxime (Geo)
C7H15NO2          
        methyl n,n-,a,a-tetramethylglycinate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl N,N-,a,a-tetramethylglycinate
C8H9NO2           
        2,6-dimethylnitrobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,6-Dimethylnitrobenzene
C8H9NO2           
        2-amino-2-phenylacetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Amino-2-phenylacetic acid
C8H9NO2           
        2-nitro-m-xylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Nitro-m-xylene
C8H9NO2           
        n-phenylglycine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-Phenylglycine
C8H17NO2          
        8-aminocaprylic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Aminocaprylic acid
C9H7NO2           
        2-methyl-1h-isoindole-1,3(2h)-dione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-1H-isoindole-1,3(2H)-dione
C9H11NO2          
        nitromesitylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Nitromesitylene
C9H11NO2          
        phenylalanine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Phenylalanine
C9H11NO2          
        Phenylalanine_r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)
C9H16NO2          
        2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy
C9H17NO2          
        1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone
C9H18NO2          
        4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy
C9H19NO2          
        1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol
C10H7NO2          
        1-nitroso-2-naphthalenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Nitroso-2-naphthalenol
C10H7NO2          
        1-Nitroso-4-naphthalenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> 6-31G(d) basis set using the B3LYP Density Functional
1-Nitroso-4-naphthalenol
C10H7NO2          
        2-Nitroso-1-naphthalenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> 6-31G(d) basis set using the B3LYP Density Functional
2-Nitroso-1-naphthalenol
C10H13NO2         
        n,n-dimethyl 4-methoxybenzamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl 4-methoxybenzamide
C10H15NO2         
        1-nitroadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Nitroadamantane
C10H15NO2         
        2-nitroadamantane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Nitroadamantane
C13H11NO2         
        phenol, 2-[(phenylimino)methyl]-, n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenol, 2-[(phenylimino)methyl]-, N-oxide
C14H13NO2         
        benzenamine, n-[(4-methoxyphenyl)methylene]-, n-oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxide
C15H17NO2         
        n-(3-phenoxy-2-hydroxypropyl)aniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N-(3-Phenoxy-2-hydroxypropyl)aniline
H2N2O2            
        nh2no2r
REF: <B> REF: </B> J. K. Tyler, J. Mol. Spectrosc., 11, 39 (1963).
NH2-NO2 (Geo)
C2H4N2O2          
        oxalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Oxalamide
C2H6N2O2          
        hconh2-hconh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
HCONH2-HCONH2 (Geo)
C2H6N2O2          
        n-nitrodimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
N-Nitrodimethylamine
C3H6N2O2          
        acetyl-urea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Acetyl-urea
C3H6N2O2          
        propanediamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Propanediamide
C4H4N2O2          
        pyrazine-1,4-dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pyrazine-1,4-dioxide
C4H4N2O2          
        uracil
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Uracil
C5H6N2O2          
        thymine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Thymine
C6H6N2O2          
        m-nitroaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Nitroaniline
C6H6N2O2          
        p-nitroaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Nitroaniline
C6H14N2O2         
        lysine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lysine
C8H8N2O2          
        isophthalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isophthalamide
C8H8N2O2          
        teraphthalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Teraphthalamide
C8H10N2O2         
        n,n-dimethyl-m-nitroaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl-m-nitroaniline
C8H10N2O2         
        n,n-dimethyl-p-nitroaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-Dimethyl-p-nitroaniline
C11H12N2O2        
        tryptophan
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tryptophan
H16BeC22N2O2      
        be(ii)n2o2 (xefseg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)N2O2 (XEFSEG) (Geo)
C2H5N3O2          
        imidodicarbonic diamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Imidodicarbonic diamide
C6H9N3O2          
        histidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Histidine
C6H14N4O2         
        argenine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Argenine
O3                
        o3r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules," Van Nostrand, New York, N.Y., 1966.
Ozone (Geo)
O3                
        ozone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. B. Chambers, G. E. Coates, F. Glonkling, J. Chem. Soc., A. 741 (1970).
Ozone
H5LiO3            
        lioh.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiOH.2H2O
H5LiO3            
        lioh.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiOH.2H2O (Geo)
H6LiO3            
        li(+)(h2o)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)3
H6LiO3            
        li(+)(h2o)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)3 (Geo)
Be3O3             
        be3o3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -251.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Be3O3
H3BO3             
        boric acid r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Boric acid, B(OH)3 (Geo)
H3BO3             
        trihydroxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trihydroxyborane
B2O3              
        b2o3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -201.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B2O3
B2O3              
        b2o3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Diboron trioxide (Geo)
H2B2O3            
        b2o3h2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
B2O3H2
H2B2O3            
        b2o3h2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B2O3H2 (Geo)
H3B3O3            
        b3o3h3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -288.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3H3
H3B3O3            
        b3o3h3r
REF: <B> REF: </B> C. H. Chang, R. F. Porter, S. H. Bauer, Inorg. Chem., 8, 1689 (1969).
B3O3H3 (Geo)
C3H6O3            
        1,3,5-trioxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trioxane
C3H6O3            
        methyl hydroxyacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl hydroxyacetate
C3H8O3            
        glycerol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Glycerol
H9BC3O3           
        bo3me3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Trimethoxyborane (Geo)
H9BC3O3           
        trimethoxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -214.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trimethoxyborane
C4H2O3            
        maleic anhydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Maleic anhydride
C4H6O3            
        acetic anhydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Acetic anhydride
C4H10O3           
        trimethoxymethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethoxymethane
C6H14O3           
        2,5,8-trioxanonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5,8-Trioxanonane
H15BC6O3          
        triethoxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -239.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Triethoxyborane
C7H6O3            
        m-salicylic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Salicylic acid
C7H6O3            
        o-salicylic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
o-Salicylic acid
C7H6O3            
        p-salicylic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Salicylic acid
C7H14O3           
        2,3-butanediol, 2,3-dimethyl-, monoformate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Butanediol, 2,3-dimethyl-, monoformate
C10H14O3          
        trimethoxymethyl benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethoxymethyl benzene
C10H22O3          
        1-tert-butoxy-3-propoxy-2-propanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-tert-Butoxy-3-propoxy-2-propanol
C11H24O3          
        1-butoxy-3-tert-butyl-2-propanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -172.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Butoxy-3-tert-butyl-2-propanol
C14H10O3          
        benzoic acid, anhydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzoic acid, anhydride
NO3               
        nitrate radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrate radical
NO3               
        nitrate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Nitrate anion
HNO3              
        hno3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitric acid (Geo)
HNO3              
        nitric acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Nitric acid
CH3NO3            
        methyl nitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Methyl nitrate
C2H3NO3           
        oxamic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Oxamic acid
C2H5NO3           
        ethyl nitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Ethyl nitrate
C3H7NO3           
        serine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Serine
C4H3NO3           
        2-nitrofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Nitrofuran
C4H9NO3           
        threonine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Threonine
C6H5NO3           
        m-nitrophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Nitrophenol
C6H5NO3           
        o-nitrophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Nitrophenol
C6H5NO3           
        p-nitrophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Nitrophenol
C9H11NO3          
        tyrosine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tyrosine
N2O3              
        dinitrogen trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dinitrogen trioxide
N2O3              
        n2o3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dinitrogen trioxide (Geo)
C4H4N2O3          
        barbituric acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Barbituric acid
C4H8N2O3          
        asparagine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Asparagine
C4H8N2O3          
        gly-gly
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GLY-GLY
C5H10N2O3         
        glutamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Glutamine
C6H12N2O3         
        ala-ala
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ALA-ALA
C9H6N2O3          
        8-hydroxy-5-nitroquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
8-Hydroxy-5-nitroquinoline
C10H16N2O3        
        aa_20_pro-pro r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pro-pro (Geo)
C10H16N2O3        
        pro-pro
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PRO-PRO
C10H20N2O3        
        aa_03_val-val r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Val-val (Geo)
C10H20N2O3        
        val-val
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VAL-VAL
C12H24N2O3        
        aa_05_ile-ile r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ile-ile (Geo)
C12H24N2O3        
        ile-ile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ILE-ILE
C12H24N2O3        
        leu-leu
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LEU-LEU
C21H20N2O3        
        Naphthoquinone_B3P r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Naphthoquinone dye (Torsion angle) (Geo)
C3H3N3O3          
        1,3,5-triazine-2,4,6(1h,3h,5h)-trione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione
C6H9N3O3          
        1,3,5-trimethyl-s-triazine-2,4,6-trione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trimethyl-s-triazine-2,4,6-trione
C6H9N3O3          
        2,4,6-trimethoxy-s-triazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Trimethoxy-s-triazine
H8LiO4            
        li(+)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)4
H8LiO4            
        li(+)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)4 (Geo)
H8LiO4            
        li(i)(h2o)4(+) (badtuv10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)(H2O)4(+) (BADTUV10) (Geo)
H8LiO4            
        li(i)(h2o)4(+) (badtuv10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)(H2O)4(+) (BADTUV10)
H4BO4             
        b(oh)4, anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
B(OH)4, anion (Geo)
H4B2O4            
        tetrahydroxydiborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -292.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tetrahydroxydiborane
C2H2O4            
        oxalic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Oxalic acid
C2H4O4            
        formic acid, dimer r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Formic acid, dimer (Geo)
C2H4O4            
        formic acid, dimer, angstroms
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.9 kcal/mol
Formic acid, dimer
C2H6O4            
        dioxybismethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dioxybismethanol
H6BC2O4           
        (c2h4)bo4h2, anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(C2H4)BO4H2, anion (Geo)
C4H4O4            
        1,4-dioxan-2,5-dione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dioxan-2,5-dione
C4H6O4            
        dimethyl oxalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl oxalate
C4H8O4            
        1,3,5,7-tetroxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -148.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5,7-Tetroxane
C5H8O4            
        dimethyl malonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl malonate
C5H8O4            
        ethylmalonic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -203.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethylmalonic acid
C5H8O4            
        methylene diacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methylene diacetate
C5H12O4           
        tetramethoxymethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethoxymethane
C6H10O4           
        1,1-diacetoxyethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Diacetoxyethane
C6H10O4           
        dimethyl methylmalonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -183.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl methylmalonate
C7H12O4           
        2,2-diacetoxypropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -199.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,2-Diacetoxypropane
C7H12O4           
        diethyl malonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -190.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethyl malonate
C7H12O4           
        dimethyl dimethylmalonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl dimethylmalonate
C7H16O4           
        3,5,7,9-tetraoxyundecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5,7,9-Tetraoxyundecane
C8H16O4           
        12-crown-4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
12-Crown-4
C10H6O4           
        5,8-dihydroxy-1,4-naphthalenedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,8-Dihydroxy-1,4-naphthalenedione
C10H10O4          
        dimethyl isophthalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl isophthalate
C10H10O4          
        dimethyl phthalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl phthalate
C10H22O4          
        1-(tert-butyldioxy)-3-propoxy-2-propanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-(tert-Butyldioxy)-3-propoxy-2-propanol
H14BeC10O4        
        be(ii)o4 (acacbe02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)O4 (ACACBE02) (Geo)
H14BeC10O4        
        be(ii)o4 (acacbe02)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -275.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)O4 (ACACBE02)
C11H12O4          
        benzal diacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzal diacetate
C11H24O4          
        1-butoxy-1-tert-butyldioxy-2-propanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Butoxy-1-tert-butyldioxy-2-propanol
C12H14O4          
        1,1-ethanediol, 2-phenyl-, diacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Ethanediol, 2-phenyl-, diacetate
C12H14O4          
        benzyl diacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzyl diacetate
H8BeC12O4         
        be(ii)o4(2-) (yambod) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)O4(2-) (YAMBOD) (Geo)
H8BeC12O4         
        be(ii)o4(2-) (yambod)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)O4(2-) (YAMBOD)
C14H6O4           
        1,4,9,10-anthracenetetrone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4,9,10-Anthracenetetrone
C14H8O4           
        1,4-dihydroxy-9,10-anthracenedione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dihydroxy-9,10-anthracenedione
C14H10O4          
        diphenyl oxalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenyl oxalate
C14H12O4          
        dimethyl naphthalene-2,6-dicarboxylate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl naphthalene-2,6-dicarboxylate
C16H26Li2O4       
        li(i)2(cp)2o4 (danpox) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)2(Cp)2O4 (DANPOX) (Geo)
C16H26Li2O4       
        li(i)2(cp)2o4 (danpox)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)2(Cp)2O4 (DANPOX)
C18H30O4          
        p-diacetylbenzene diethyl ketal
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Diacetylbenzene diethyl ketal
C4H7NO4           
        aspartic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -185.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aspartic acid
C5H9NO4           
        glutamic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Glutamic acid
C6H5NO4           
        4-nitrocatechol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Nitrocatechol
C7H5NO4           
        p-nitrobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Nitrobenzoic acid
N2O4              
        dinitrogen tetroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dinitrogen tetroxide
N2O4              
        n2o4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dinitrogen tetroxide (Geo)
CH2N2O4           
        dinitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).
Dinitromethane
C6H4N2O4          
        m-dinitrobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
m-Dinitrobenzene
C6H4N2O4          
        o-dinitrobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Hwang, M. Tamura, T. Yoshida, N. Tanaka, F. Hosoya, J. Energetic Matls, (1989) in press.
o-Dinitrobenzene
C6H4N2O4          
        p-dinitrobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Hwang, M. Tamura, T. Yoshida, N. Tanaka, F. Hosoya, J. Energetic Matls, (1989) in press.
p-Dinitrobenzene
C7H6N2O4          
        2,4-dinitrotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4-Dinitrotoluene
C7H6N2O4          
        dinitrophenylmethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dinitrophenylmethane
C22H20N2O4        
        n,n'-bis(m-methoxyphenyl) terephthalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N'-Bis(m-methoxyphenyl) terephthalamide
C22H20N2O4        
        n,n'-bis(o-methoxyphenyl) terephthalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N'-Bis(o-methoxyphenyl) terephthalamide
C22H20N2O4        
        n,n'-bis(p-methoxyphenyl) terephthalamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N'-Bis(p-methoxyphenyl) terephthalamide
CH3N3O4           
        methyldinitramine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyldinitramine
H5LiCO5           
        lihco3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -306.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiHCO3.2H2O
H5LiCO5           
        lihco3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiHCO3.2H2O (Geo)
C3H4O5            
        tartronic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -227.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tartronic acid
C5H10O5           
        1,3,5,7,9-pentaoxecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5,7,9-pentaoxecane
C8H18O5           
        3,5,7,9,11-pentaoxa-tridecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -216.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,5,7,9,11-Pentaoxa-tridecane
C10H20O5          
        15-crown-5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
15-Crown-5
H4LiNO5           
        lino3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -206.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiNO3.2H2O
H4LiNO5           
        lino3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiNO3.2H2O (Geo)
N2O5              
        dinitrogen pentoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dinitrogen pentoxide
C6H12N2O5         
        ser-ser
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SER-SER
C8H16N2O5         
        thr-thr
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
THR-THR
H11LiO6           
        li(+)(h2o)5.oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -375.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.OH
H11LiO6           
        li(+)(h2o)5.ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.OH (Geo)
H12LiO6           
        li(+)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -252.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)6
H12LiO6           
        li(+)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)6 (Geo)
H3B3O6            
        b3o3(oh)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -521.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
B3O3(OH)3
H9BC6O6           
        tri-acetyl borate r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tri-acetyl borate (Geo)
H9BC6O6           
        tri-acetyl borate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -348.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tri-acetyl borate
C7H10O6           
        trimethyl methanetricarboxylate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -252.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethyl methanetricarboxylate
C10H16O6          
        triethyl methanetricarboxylate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -280.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triethyl methanetricarboxylate
C11H18O6          
        triethyl 1,1,1-ethanetricarboxylate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -286.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triethyl 1,1,1-ethanetricarboxylate
H30LiC12O6        
        li(i)o6(+) (colgep) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O6(+) (COLGEP) (Geo)
H30LiC12O6        
        li(i)o6(+) (colgep)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O6(+) (COLGEP)
H30LiC12O6        
        li(i)o6(+) (lolnop01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O6(+) (LOLNOP01) (Geo)
H30LiC12O6        
        li(i)o6(+) (lolnop01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O6(+) (LOLNOP01)
H10LiC6NO6        
        li(i)o4 (fecwit) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4 (FECWIT) (Geo)
H10LiC6NO6        
        li(i)o4 (fecwit)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -252.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4 (FECWIT)
HCN3O6            
        meno23r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Trinitromethane (Geo)
HCN3O6            
        trinitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. A. Carpenter, M. F. Zimmer, E. E. Baroody, R. A. Robb, J. Chem. Eng. Data, 15, 553 (1970).
Trinitromethane
C2H3N3O6          
        1,1,1-trinitroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).
1,1,1-Trinitroethane
C7H5N3O6          
        2,4,6-trinitrotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
2,4,6-Trinitrotoluene
C9H9NO7           
        2-(diacetoxymethyl)-5-nitrofuran
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-(Diacetoxymethyl)-5-nitrofuran
C8H11N2O7         
        asp-asp
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -269.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ASP-ASP
C7H5N3O7          
        2,4,6-trinitroanisole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
2,4,6-Trinitroanisole
C8H7N3O7          
        2,4,6-trinitrophenetole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
2,4,6-Trinitrophenetole
H4BeC6O8          
        be(ii)o4(2-) (malbek) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)O4(2-) (MALBEK) (Geo)
H4BeC6O8          
        be(ii)o4(2-) (malbek)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -491.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)O4(2-) (MALBEK)
C18H22O8          
        tetraethylpyromellitate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -353.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetraethylpyromellitate
C22H30O8          
        tetrapropyl 1,2,4,5-benzene tetracarboxylate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -370.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrapropyl 1,2,4,5-benzene tetracarboxylate
H12BeC10N2O8      
        beryllium (edta) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Beryllium (EDTA) (Geo)
H12BeC10N2O8      
        beryllium (edta)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -444.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Beryllium (EDTA)
CN4O8             
        tetranitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).
Tetranitromethane
C3H5N3O9          
        glycerol trinitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Glycerol trinitrate
C5H8N4O12         
        pentaerythritol tetranitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Pentaerythritol tetranitrate
C5H8N4O12         
        petnr
REF: <B> REF: </B> No reference available, but data are consistent with other data.
Pentaerythritol tetranitrate (Geo)
C2N6O12           
        Hexanitroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexanitroethane
C4H5N7O12         
        bis(2,2,2-trinitroethyl)-amine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bis(2,2,2-trinitroethyl)-amine
F                 
        fluorine, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  419.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Fluorine, cation
F                 
        fluorine, 2s(g) 2s(1)2p(6)
REF: For electronic state 1,2,S(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  481.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluorine, 2S(g) 2s(1)2p(6)
F                 
        fluorine, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Fluorine, atom
F                 
        fluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluoride, anion
HF                
        hfr
REF: <B> REF: </B> G. A. Kuipers, D. F. Smith, A. N. Nielsen, J. Chem. Phys., 25, 275 (1956).
Hydrogen fluoride (Geo)
HF                
        hydrogen fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. S. Muenter, W. Klemperer, J. Chem. Phys., 52, 6033 (1970).
REF: <B>I.P.:</B>   16.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).
Hydrogen fluoride
HeF               
        hefr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium fluoride anion (Geo)
LiF               
        lifr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium fluoride (Geo)
LiF               
        lithium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    6.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Lithium fluoride
BeF               
        befr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium fluoride (Geo)
BeF               
        beryllium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Beryllium fluoride
BF                
        bf
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
BF
BF                
        bfr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BF (Geo)
H2BF              
        bh2f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH2F
H2BF              
        bh2fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH2F (Geo)
CF                
        cfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluoromethylidyne (Geo)
CF                
        fluoromethylidyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluoromethylidyne
HCF               
        chfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluoromethylene (Geo)
CH2F              
        fluoromethyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  200.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).
Fluoromethyl, cation
CH2F              
        fluoromethyl, radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
Fluoromethyl, radical
CH3F              
        ch3fr
REF: <B> REF: </B> J. L. Duncan, J. Mol. Struct., 6, 447 (1970).
Fluoromethane (Geo)
CH3F              
        fluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. S. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys., 55, 2014 (1971).
REF: <B>I.P.:</B>   13.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. S. Banna, B. E. Mills, D. W. Davis, D. A. Shirley, J. Chem. Phys., 61, 4780 (1974).
Fluoromethane
HC2F              
        c2hfr
REF: <B> REF: </B> J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).
Fluoroacetylene (Geo)
HC2F              
        fluoroacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluoroacetylene
C2H3F             
        c2h3fr
REF: <B> REF: </B> J. L. Carlos, R. R. Karl, S. H. Bauer, J. Chem. Soc., Faraday Trans. 2, 177 (1974).
Fluoroethylene (Geo)
C2H3F             
        fluoroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. F. Lake, H. Thompson, Proc. R. Soc. London, Ser. A, 315, 323 (1970).
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluoroethylene
C2H4F             
        ch3chf, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  166.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. P. Ridge, J. Am. Chem. Soc., 97, 5670 (1975).
CH3CHF, cation
C2H5F             
        fluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   12.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluoroethane
C3H3F             
        cf2cch2r
REF: <B> REF: </B> T. Ogata, K. Fujii, M. Yoshikawa, F. Hirota, J. Am. Chem. Soc., 109, 7639 (1987).
Fluoroallene (Geo)
C3H7F             
        2-fluoropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
2-Fluoropropane
C6H5F             
        fluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluorobenzene
C6H11F            
        fluorocyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluorocyclohexane
C9H19F            
        1-fluorononane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Fluorononane
CNF               
        cyanogen fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).
Cyanogen fluoride
CNF               
        fcnr
REF: <B> REF: </B> J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).
Cyanogen fluoride (Geo)
OF                
        fluorine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. Berkowitz, P. M. Dehmer, W. A. Chupka, J. Chem. Phys., 59, 925 (1973).
Fluorine oxide
HOF               
        hypofluorous acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. A. Pople, L. A. Curtiss, J. Chem. Phys. 90, 2833 (1989). Ref. gives -19.9 kcal/mol for calculated heat of formation of HOF at 0K.
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. L. Rock, E. F. Pearson, E. H. Appleman, C. L. Norris, W. H. Flygare, J. Chem. Phys., 59, 3940 (1973).
Hypofluorous acid
LiOF              
        lithium hypofluorite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lithium hypofluorite
H2LiOF            
        lif.h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiF.H2O
H2LiOF            
        lif.h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiF.H2O (Geo)
BOF               
        fbo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -145.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
FBO
HCOF              
        hcof
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
HCOF
C2H3OF            
        acetyl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Acetyl fluoride
NOF               
        fnor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrosyl fluoride (Geo)
NOF               
        nitrosyl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   12.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, S. T. Lee, C. A. McDowell, N. P. C. Westwood, J. Electron Spectrosc. Relat. Phenom., 7, 331 (1975).
Nitrosyl fluoride
O2F               
        fluorine dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluorine dioxide
H2BO2F            
        bfh2o2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Fluorodihydroxyborane (Geo)
H2BO2F            
        fluorodihydroxyborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -249.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Fluorodihydroxyborane
C7H5O2F           
        p-fluorobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
p-Fluorobenzoic acid
NO2F              
        fluorine nitrite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   13.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, S. T. Lee, C. A. McDowell, N. P. C. Westwood, J. Electron Spectrosc. Relat. Phenom., 7, 331 (1975).
Fluorine nitrite
H2B3O3F           
        b3o3h2f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -382.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3H2F
NO3F              
        fluorine nitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluorine nitrate
HCN2O4F           
        fluorodinitromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluorodinitromethane
C7H5N2O4F         
        fluorodinitrophenylmethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fluorodinitrophenylmethane
H10LiO5F          
        li(+)(h2o)5.f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -402.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.F
H10LiO5F          
        li(+)(h2o)5.fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.F (Geo)
F2                
        f2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fluorine (Geo)
F2                
        fluorine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Element in its standard state.
Fluorine
H2F2              
        h2f2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen fluoride dimer (Geo)
Li2F2             
        li2f2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lithium fluoride dimer (Geo)
Li2F2             
        lithium fluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Lithium fluoride, dimer
BeF2              
        bef2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium difluoride (Geo)
BeF2              
        beryllium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   14.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Beryllium difluoride
HBF2              
        bhf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BHF2
HBF2              
        bhf2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
HBF2 (Geo)
HBF2              
        difluoroborane (1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Difluoroborane (1)
CF2               
        cf2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Difluoromethylene (Geo)
CF2               
        difluoromethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. Vogt, J. L. Beauchamp, J. Am. Chem. Soc., 97, 6682 (1975).
Difluoromethylene
HCF2              
        difluoromethyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).
Difluoromethyl, cation
CH2F2             
        difluoromethane, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  185.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).
Difluoromethane, cation
CH2F2             
        difluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   13.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. S. Banna, B. E. Mills, D. W. Davis, D. A. Shirley, J. Chem. Phys., 61, 4780 (1974).
Difluoromethane
H3BCF2            
        difluoromethylborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -199.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Difluoromethylborane
H3BCF2            
        methyldifluoroborane
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methyldifluoroborane
C2F2              
        difluoroacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Difluoroacetylene
C2H2F2            
        gem-difluoroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
gem-Difluoroethylene
C2H3F2            
        ch3cf2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  107.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. P. Ridge, J. Am. Chem. Soc., 97, 5670 (1975).
CH3CF2, cation
C2H4F2            
        1,1-difluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1,1-Difluoroethane
H3BC2F2           
        f2bchch2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
F2BCHCH2
C6H4F2            
        1,2-difluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Difluorobenzene
C6H4F2            
        1,3-difluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
1,3-Difluorobenzene
C6H4F2            
        1,4-difluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
1,4-Difluorobenzene
H5BC6F2           
        c6h5bf2r
REF: <B> REF: </B> D. Christen, D. G. Lister, J. Sheridom, J. Chem. Soc., Faraday Trans. 2, 70, 1953 (1974).
Phenyldifluoroborane (Geo)
NF2               
        nf2.
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
NF2.
NF2               
        difluoro nitrogen, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. W. Harland, J. L. Franklin, J. Chem. Phys., 61, 1621 (1974).
Difluoro nitrogen, anion
H2BNF2            
        bf2nh2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Aminodifluoroborane (Geo)
C4H9NF2           
        t-butyldifluoroamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
t-Butyldifluoroamine
C7H7NF2           
        n,n'-difluorobenzylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N'-Difluorobenzylamine
N2F2              
        cis-difluorodiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
cis-Difluorodiazene
N2F2              
        trans-difluorodiazene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   13.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. F. Brundle, M. B. Robin, N. A. Kuebler, H. Basch, J. Am. Chem. Soc., 94, 1451 (1972).
trans-Difluorodiazene
CN2F2             
        nf2-cnr
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
NF2-CN (Geo)
OF2               
        difluorine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   13.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. F. Brundle, M. B. Robin, N. A. Kuebler, H. Basch, J. Am. Chem. Soc., 94, 1451 (1972).
Difluorine oxide
OF2               
        f2or
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
F2O (Geo)
Be2OF2            
        be(of)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -287.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Be(OF)2
BOF2              
        bf2or
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Boron difluoride oxide radical (Geo)
BOF2              
        f2bo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
F2BO
HBOF2             
        bf2ohr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
F2BOH (Geo)
HBOF2             
        difluorohydroxyborane (1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -259.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Difluorohydroxyborane (1)
HBOF2             
        f2boh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -260.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
F2BOH
COF2              
        carbonyl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Carbonyl fluoride
COF2              
        cof2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbonyl difluoride (Geo)
H3BCOF2           
        methoxydifluoroborane
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methoxydifluoroborane
HB3O3F2           
        b3o3hf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -475.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3HF2
Li3F3             
        lithium fluoride, trimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -362.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium fluoride, trimer
LiBeF3            
        lithium trifluoroberyllate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -332.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Lithium trifluoroberyllate
BF3               
        bf3r
REF: <B> REF: </B> S. G. W. Ginn, J. K. Kennedy, J. Overend, J. Chem. Phys., 48, 1571 (1968).
Boron trifluoride (Geo)
BF3               
        boron trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>I.P.:</B>   15.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Boron trifluoride
CF3               
        trifluoromethyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).
Trifluoromethyl, cation
CF3               
        trifluoromethyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluoromethyl
CF3               
        trifluoromethyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. W. Harland, J. L. Franklin, J. Chem. Phys., 61, 1621 (1974).
Trifluoromethyl, anion
HCF3              
        trifluoromethane, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  151.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).
Trifluoromethane, cation
HCF3              
        chf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluoromethane (Geo)
HCF3              
        trifluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. S. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys., 55, 2014 (1971).
REF: <B>I.P.:</B>   14.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluoromethane
HC2F3             
        trifluoroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. Bhaumik, W. V. F. Brooks, S. C. Dass, J. Mol. Struct., 16, 29 (1973).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluoroethylene
C2H2F3            
        cf3ch2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  114.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. P. Ridge, J. Am. Chem. Soc., 97, 5670 (1975).
CF3CH2, cation
C2H2F3            
        ch2f.cf2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   81.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. P. Ridge, J. Am. Chem. Soc., 97, 5670 (1975).
CH2F.CF2, cation
C2H2F3            
        cf3ch2.
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. C. Wu, A. S. Rodgers, J. Phys. Chem.; 78, 2315 (1974).
CF3CH2.
C2H3F3            
        1,1,1-trifluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   13.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1,1,1-Trifluoroethane
C7H5F3            
        (trifluoromethyl)-benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(Trifluoromethyl)-benzene
C7H5F3            
        trifluoromethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -143.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluoromethylbenzene
NF3               
        nf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrogen trifluoride (Geo)
NF3               
        nitrogen trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   13.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitrogen trifluoride
C2NF3             
        cf3cnr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluoroacetonitrile (Geo)
C2NF3             
        trifluoroacetonitrile
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. B. Foreman, K. R. Chien, J. R. Williams, S. G. Kukolich, J. Mol. Spectrosc. 52, 251 (1974).
Trifluoroacetonitrile
C2NF3             
        trifluoromethylisocyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trifluoromethylisocyanide
H9BC3NF3          
        trimethyamine-boron trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -304.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Trimethyamine-Boron trifluoride
HBOF3             
        bf3oh, anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BF3OH, anion (Geo)
H6BC2OF3          
        (ch3)2o-bf3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -328.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
(CH3)2O-BF3
H10BC4OF3         
        (ch3ch2)2o-bf3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -343.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
(CH3CH2)2O-BF3
NOF3              
        f3no
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
F3NO
HC2O2F3           
        trifluoroacetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -243.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluoroacetic acid
B3O3F3            
        b3o3f3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -567.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3F3
BeF4              
        be(ii)f4(2-) (kippee) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)F4(2-) (KIPPEE) (Geo)
BeF4              
        be(ii)f4(2-) (kippee)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -311.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)F4(2-) (KIPPEE)
BF4               
        fluoroboric acid anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fluoroboric acid anion (Geo)
BF4               
        fluoroboric acid anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -405.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fluoroboric acid anion
B2F4              
        b2f4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
B2F4 (Geo)
B2F4              
        tetrafluorodiborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -344.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Tetrafluorodiborane
CF4               
        carbon tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   16.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon tetrafluoride
CF4               
        cf4r
REF: <B> REF: </B> A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
Carbon tetrafluoride (Geo)
C2F4              
        c2f4r
REF: <B> REF: </B> J. L. Carlos, R. R. Karl, S. H. Bauer, J. Chem. Soc., Faraday Trans. 2, 177 (1974).
Tetrafluoroethylene (Geo)
C2F4              
        tetrafluoroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetrafluoroethylene
C6H2F4            
        1,2,4,5-tetrafluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -154.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,4,5-Tetrafluorobenzene
C7H4F4            
        1-fluoro-3-(trifluoro-methyl)benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Fluoro-3-(trifluoro-methyl)benzene
N2F4              
        tetrafluorohydrazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetrafluorohydrazine
C6H10N2F4         
        n,n,n',n'-tetrafluoro-1,1-cyclohexanediamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine
C6H12N2F4         
        n,n,n',n'-tetrafluoro-4-methyl-1,2-pentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane
C7H14N2F4         
        1,1-bis(difluoroamine)heptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Bis(difluoroamine)heptane
COF4              
        perfluoromethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoromethanol
CO2F4             
        bis(fluoroxy)perfluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bis(fluoroxy)perfluoromethane
HC6F5             
        pentafluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -192.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Pentafluorobenzene
C7H3F5            
        2,3,4,5,6-pentafluorotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -201.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3,4,5,6-Pentafluorotoluene
CNF5              
        pentafluoromethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentafluoromethylamine
CN3F5             
        pentafluoroguanidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentafluoroguanidine
HC6OF5            
        pentafluorophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -228.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentafluorophenol
C2F6              
        c2f6r
REF: <B> REF: </B> Private Communication by Dr Dave Dixon, DuPont.
Hexafluoroethane (Geo)
C2F6              
        hexafluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -321.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   14.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hexafluoroethane
C4F6              
        perfluorobutadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -253.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluorobutadiene
C6F6              
        hexafluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -242.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hexafluorobenzene
CN2F6             
        hexafluorodimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexafluorodimethylamine
C2OF6             
        (cf3)2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl perfluoroether (Geo)
C2OF6             
        dimethyl perfluoroether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -368.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Private Communication by Dr Dave Dixon, DuPont.
Dimethyl perfluoroether
C3OF6             
        perfluoroacetone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -342.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. S. Gordon, Int. J. Chem. Kinet., 4, 541 (1972).
REF: <B>I.P.:</B>   12.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Perfluoroacetone
C7H6O4F6          
        hexafluoropentanedioic acid, dimethyl ester
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -460.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexafluoropentanedioic acid, dimethyl ester
CN3F7             
        heptafluoromethane triamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Heptafluoromethane triamine
C3F8              
        c3f8r
REF: <B> REF: </B> Private Communication by Dr Dave Dixon, DuPont.
Perfluoropropane (Geo)
C3F8              
        perfluoropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -426.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Private Communication by Dr Dave Dixon, DuPont.
Perfluoropropane
C4F8              
        perfluorobut-2-ene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -389.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluorobut-2-ene
C4F8              
        perfluorocyclobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -369.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Perfluorocyclobutane
C7F8              
        octafluorotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -356.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octafluorotoluene
CN4F8             
        octafluoromethanetetramine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Octafluoromethanetetramine
C3O2F8            
        c3o2f8r
REF: <B> REF: </B> Private Communication by Dr Dave Dixon, DuPont.
Perfluorodimethoxymethane (Geo)
C3O2F8            
        perfluorodimethoxymethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -520.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Private Communication by Dr Dave Dixon, DuPont.
Perfluorodimethoxymethane
C4F10             
        c4f10r
REF: <B> REF: </B> Private Communication by Dr Dave Dixon, DuPont.
Perfluoro-n-butane (Geo)
C4F10             
        n-perfluorobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -515.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
n-Perfluorobutane
C6F10             
        decafluorocyclohexene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -461.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Decafluorocyclohexene
C5NF11            
        undecafluoropiperidine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -478.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Undecafluoropiperidine
C2N5F11           
        tetrakis(difluoroamine)-n-1,1-trifluorodimethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamine
C6F12             
        dodecafluorocyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -590.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dodecafluorocyclohexane
C6OF14            
        bis-(n-perfluoropropyl ether)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -769.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bis-(n-perfluoropropyl ether)
C6NF15            
        perfluorotriethylamine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -750.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluorotriethylamine
C7F16             
        perfluoroheptane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -809.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoroheptane
C9F16             
        cis-perfluorobicyclo[4,3,0]nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -767.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-Perfluorobicyclo[4,3,0]nonane
C9F16             
        trans-perfluorobicyclo[4,3,0]nonane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -768.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
trans-Perfluorobicyclo[4,3,0]nonane
C9F18             
        perfluoro 3-ethyl 2,4 dimethyl pent-2-en
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -897.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoro 3-ethyl 2,4 dimethyl pent-2-en
C10F18            
        perfluoro cis decalin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -866.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoro cis decalin
C8OF18            
        perfluoro-di(n-butyl) ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -951.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoro-di(n-butyl) ether
C10F22            
        perfluoro-2,7-dimethyloctane                                                                                                                                             -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1108.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluoro-2,7-dimethyloctane
C12NF27           
        perfluorotributylamine                                                                                                                                                   -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1334.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Perfluorotributylamine
Ne                
        neon, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Neon, atom
FNe               
        nefr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Neon fluoride anion (Geo)
Na                
        sodium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  144.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium, cation
Na                
        sodium, 2p(u) - 3s(0)3p(1)
REF: For electronic state 1,2,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium, 2P(u) - 3s(0)3p(1)
Na                
        sodium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Sodium, atom
Na                
        sodium anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Sodium, anion
HNa               
        nahr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Sodium hydride (Geo)
HNa               
        sodium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    7.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Sodium hydride
HeNa              
        henar
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium Sodium cation (Geo)
LiNa              
        na-lir
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Na-Li, complex (Geo)
LiNa              
        sodium lithium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sodium lithium
CH3Na             
        nach3r
REF: <B> REF: </B> M. Buhl, W. Thiel, unpublished results of G2 calculation (1995).
Sodium methyl (Geo)
C5H5Na            
        Na(Cp)r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Sodium cyclopentadienide (Geo)
CNNa              
        nacnr
REF: <B> REF: </B> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Sodium cyanide (Geo)
CNNa              
        sodium cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium cyanide
ONa               
        naor
REF: <B> REF: </B> C. Yamada, M. Fujitake, E. Hirota, J. Chem. Phys., 91, 137 (1989).
Sodium oxide (NaO) (Geo)
ONa               
        sodium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium oxide
HONa              
        naohr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Sodium hydroxide (Geo)
HONa              
        sodium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium hydroxide
LiONa             
        lithium sodium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium sodium oxide
H3O2Na            
        naoh.h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaOH.H2O
H3O2Na            
        naoh.h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaOH.H2O (Geo)
H4O2Na            
        na(+)(h2o)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)2
H4O2Na            
        na(+)(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)2 (Geo)
BO2Na             
        nabo2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, J. S. Binkley, J. Am. Chem. Soc., 104, 5039 (1982).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
NaBO2
BO2Na             
        nabo2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
NaBO2 (Geo)
H5O3Na            
        naoh.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaOH.(H2O)2
H5O3Na            
        naoh.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaOH.(H2O)2 (Geo)
H6O3Na            
        na(+)(h2o)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)3
H6O3Na            
        na(+)(h2o)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)3 (Geo)
H8O4Na            
        na(+)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)4
H8O4Na            
        na(+)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)4 (Geo)
CH5O5Na           
        nahco3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -290.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaHCO3.(H2O)2
CH5O5Na           
        nahco3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaHCO3.(H2O)2 (Geo)
H4NO5Na           
        nano3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaNO3.(H2O)2
H4NO5Na           
        nano3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaNO3.(H2O)2 (Geo)
H12O6Na           
        na(+)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -251.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)6
H12O6Na           
        na(+)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Na(+)(H2O)6 (Geo)
C40H64O12Na       
        Nonactin-sodium_(NONACS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nonactin-sodium thiocyanate (NONACS) (Geo)
FNa               
        nafr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Sodium fluoride (NaF) (Geo)
FNa               
        sodium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    8.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium fluoride
NeNa              
        nenar
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Neon sodium cation (Geo)
Na2               
        sodium dimer, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  147.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Sodium dimer, cation
Na2               
        na2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sodium, dimer (Geo)
Na2               
        sodium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sodium, dimer
C2Na2             
        Na2C2r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Disodium acetylide (Geo)
C2N2Na2           
        sodium cyanide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium cyanide, dimer
ONa2              
        disodium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Steinberg and K. J. Schofield, J. Chem. Phys., 94, 3901 (1991)
Disodium oxide
ONa2              
        na2or
REF: <B> REF: </B> A. Schulz, B. J. Smith, L. Radom, J. Phys. Chem., 103, 7522 (1999).
Sodium oxide, Na2O (Geo)
H2O2Na2           
        sodium hydroxide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -145.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium hydroxide, dimer
FNa2              
        disodium fluoride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. B. Sannigrahi, P. K. Nandi, and P. v.R. Schleyer, (ab initio calc'n.) J. Am. Chem. Soc., 116, 7225 (1994).
Disodium fluoride, cation
F2Na2             
        na2f2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Sodium fluoride, dimer (Geo)
F2Na2             
        sodium fluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -202.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium fluoride, dimer
Mg                
        magnesium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  561.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Magnesium, dication
Mg                
        magnesium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  211.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Magnesium, cation
Mg                
        magnesium, 1p(u) 3s(1)3p(1)
REF: For electronic state 1,1,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  100.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Magnesium, 1P(u) 3s(1)3p(1)
Mg                
        Magnesium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Magnesium, atom
HMg               
        magnesium hydride (mgh)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium hydride (MgH)
HMg               
        mghr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium hydride (Geo)
H2Mg              
        magnesium hydride (mgh2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride (MgH2)
H2Mg              
        mgh2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride (Geo)
CH4Mg             
        methyl magnesium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Methyl magnesium hydride
CH4Mg             
        mgmehr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Methyl magnesium hydride (Geo)
C2H2Mg            
        mgh(cch)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgH(CCH)
C2H2Mg            
        mghcchr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgH(CCH) (Geo)
C2H4Mg            
        mgh(ch=ch2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgH(CH=CH2)
C2H6Mg            
        dimethylmagnesium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Dimethylmagnesium
C2H6Mg            
        mgme2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Dimethylmagnesium (Geo)
C4H10Mg           
        mg(ii)c2 (gimniz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)C2 (GIMNIZ) (Geo)
C4H10Mg           
        mg(ii)c2 (gimniz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)C2 (GIMNIZ)
C10H10Mg          
        bicyclopentadienyl magnesium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dicyclopentadienyl magnesium
C10H10Mg          
        c10h10mgr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Dicyclopentadienyl magnesium (Geo)
H3NMg             
        amino magnesium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Amino magnesium hydride
H3NMg             
        mghnh2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgHNH2 (Geo)
HCNMg             
        magnesium hydride cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride cyanide
HCNMg             
        mghcnr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride cyanide (Geo)
H4N2Mg            
        diamino magnesium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Diamino magnesium
H4N2Mg            
        mgn2h4r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Diamino magnesium (Geo)
C2N2Mg            
        magnesium cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium cyanide
C2N2Mg            
        mgc2n2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium cyanide (Geo)
C8H22N2Mg         
        mg(ii)c2n2 (meenmg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)C2N2 (MEENMG) (Geo)
C8H22N2Mg         
        mg(ii)c2n2 (meenmg)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)C2N2 (MEENMG)
C15H35N4Mg        
        mg(ii)n4c(+) (fizrem) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)N4C(+) (FIZREM) (Geo)
C15H35N4Mg        
        mg(ii)n4c(+) (fizrem)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)N4C(+) (FIZREM)
C12H18N6Mg        
        mg(ii)n6(2+) (dotziv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)N6(2+) (DOTZIV) (Geo)
C12H18N6Mg        
        mg(ii)n6(2+) (dotziv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  339.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)N6(2+) (DOTZIV)
OMg               
        magnesium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium oxide
OMg               
        mgor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium oxide (Geo)
HOMg              
        magnesium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> L. Operti, E. C. Tews, T. J. Macmahon, B. S. Freiser, J. Am. Chem. Soc., 111, 9152 (1989).
Magnesium hydroxide
H2OMg             
        magnesium hydride hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride hydroxide
H2OMg             
        mghohr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride hydroxide (Geo)
HCNOMg            
        magnesium cyanide hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium cyanide hydroxide
HCNOMg            
        mgcnohr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium cyanide hydroxide (Geo)
H2O2Mg            
        magnesium di-hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium di-hydroxide
H2O2Mg            
        mgo2h2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium di-hydroxide (Geo)
C10H22O2Mg        
        mg(ii)c2o2 (dobxib) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)C2O2 (DOBXIB) (Geo)
C10H22O2Mg        
        mg(ii)c2o2 (dobxib)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)C2O2 (DOBXIB)
C18H26O2Mg        
        mg(ii)(cp)co2 (huxsau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)(Cp)CO2 (HUXSAU) (Geo)
C18H26O2Mg        
        mg(ii)(cp)co2 (huxsau)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)(Cp)CO2 (HUXSAU)
HNO2Mg            
        mghno2r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgHNO2 (Geo)
HNO2Mg            
        mghonor
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
MgH(ONO) (Geo)
H8O4Mg            
        mg(ii)o4(2+) (insmgc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O4(2+) (INSMGC) (Geo)
H8O4Mg            
        mg(ii)o4(2+) (insmgc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O4(2+) (INSMGC)
C10H14O4Mg        
        magnesium di-acetylacetonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -273.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Ribeiro, "Proceedings of the 11th Summer School on Coordination Chemistry and Catalysis", J. Ziolkowski, Ed., World Scientific, Singapore (1988).
Magnesium di-acetylacetonate
C10H14O4Mg        
        mg(acac)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium di-acetylacetonate (Geo)
C16H11N5O4Mg      
        mgn3o2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
MgN3O2
C16H11N5O4Mg      
        mgn3o2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
MgN3O2 (Geo)
H10O6Mg           
        mg(ii)(h2o)4(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -384.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(OH)2.4(H2O)
H10O6Mg           
        mg(ii)(h2o)4(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(OH)2.4(H2O) (Geo)
H11O6Mg           
        mg(ii)(h2o)5.oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -258.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)(H2O)5.OH
H11O6Mg           
        mg(ii)(h2o)5.ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)(H2O)5.OH (Geo)
H12O6Mg           
        mg(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(++)(H2O)6
H12O6Mg           
        mg(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(++)(H2O)6 (Geo)
C10H18O6Mg        
        mg(ii)o6 (dacamg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6 (DACAMG) (Geo)
C10H18O6Mg        
        mg(ii)o6 (dacamg)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -388.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O6 (DACAMG)
C4H14O8Mg         
        mg(ii)o6 (felguy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6 (FELGUY) (Geo)
C4H14O8Mg         
        mg(ii)o6 (felguy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -527.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O6 (FELGUY)
C10H12N2O8Mg      
        mg(edta)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium EDTA (=) (Geo)
C10H12N2O8Mg      
        mg(ii)(edta)(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -467.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium EDTA (=)
C12H9O9Mg         
        mg(ii)o6(-) (gapsev) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6(-) (GAPSEV) (Geo)
C12H9O9Mg         
        mg(ii)o6(-) (gapsev)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -475.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O6(-) (GAPSEV)
C10H10N4O10Mg     
        mg(ii)o6 (davgai) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6 (DAVGAI) (Geo)
C10H10N4O10Mg     
        mg(ii)o6 (davgai)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -519.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O6 (DAVGAI)
C8H14O12Mg        
        mg(ii)o6 (besxon) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6 (BESXON) (Geo)
C8H14O12Mg        
        mg(ii)o6 (besxon)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -651.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O6 (BESXON)
FMg               
        magnesium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium fluoride
FMg               
        mgfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium fluoride (Geo)
HFMg              
        magnesium hydride fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride fluoride
HFMg              
        mghfr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride fluoride (Geo)
CH3FMg            
        methyl magnesium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Methyl magnesium fluoride
CH3FMg            
        mgmefr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Methyl magnesium fluoride (Geo)
F2Mg              
        magnesium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   13.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Magnesium difluoride
F2Mg              
        mgf2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Magnesium difluoride (Geo)
Mg2               
        mg2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium, dimer (Geo)
F4Mg2             
        magnesium difluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -410.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium difluoride, dimer
F4Mg2             
        mg2f4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium difluoride, dimer (Geo)
Al                
        aluminum, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  218.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum, cation
Al                
        aluminum, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Aluminium, atom
HAl               
        alhr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
AlH (Geo)
HAl               
        aluminum hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum hydride
C3H9Al            
        alme3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl aluminum (Geo)
C3H9Al            
        trimethylaluminum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. K. Baker, M. F. Lappert, J. B. Pedley, G. J. Sharp, N. P. C. Westwood, J. Chem. Soc. Dalton Trans., 1765, (1975).
Trimethylaluminum
C4H12Al           
        al(iii)c4(-) (cuvmah) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C4(-) (CUVMAH) (Geo)
C4H12Al           
        al(iii)c4(-) (cuvmah)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C4(-) (CUVMAH)
C6H15Al           
        triethylaluminum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethylaluminum
NAl               
        aluminum nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  125.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum nitride
C3H12NAl          
        al(iii)c3n (linzox) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C3N (LINZOX) (Geo)
C3H12NAl          
        al(iii)c3n (linzox)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C3N (LINZOX)
C5H12NAl          
        al(iii)c3n (antmal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C3N (ANTMAL) (Geo)
C5H12NAl          
        al(iii)c3n (antmal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C3N (ANTMAL)
OAl               
        aluminum oxide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  237.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum oxide, cation
OAl               
        alo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
AlO
OAl               
        alor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
AlO (Geo)
OAl               
        aluminum oxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum oxide, anion
HOAl              
        aluminum hydroxide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  171.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum hydroxide, cation
HOAl              
        aluminum hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum hydroxide
HOAl              
        h-al=o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
H-Al=O
HOAl              
        aluminum hydroxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum hydroxide, anion
O2Al              
        aluminum dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum dioxide
O2Al              
        aluminum dioxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum dioxide, anion
HO2Al             
        aluminum oxide hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum oxide hydroxide
C5H12O2Al         
        al(iii)c3o(-) (aacmal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C3O(-) (AACMAL) (Geo)
C5H12O2Al         
        al(iii)c3o(-) (aacmal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C3O(-) (AACMAL)
H10O6Al           
        al(iii)(h2o)4(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -256.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)(H2O)4(OH)2
H10O6Al           
        al(iii)(h2o)4(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)(H2O)4(OH)2 (Geo)
H12O6Al           
        al(iii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  319.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)(H2O)6
H12O6Al           
        al(iii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)(H2O)6 (Geo)
C10H12N2O8Al      
        aluminum (iii) edta r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum (III) EDTA (Geo)
C10H12N2O8Al      
        aluminum (iii) edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -509.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum (III) EDTA
C6O12Al           
        aluminum trisoxalate r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalate (Geo)
C6O12Al           
        aluminum trisoxalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -618.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalate
HC6O12Al          
        aluminum trisoxalato h1
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -691.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H1
HC6O12Al          
        aluminum trisoxalato h1r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H1 (Geo)
C6H2O12Al         
        aluminum trisoxalato h2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -690.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H2
C6H2O12Al         
        aluminum trisoxalato h2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H2 (Geo)
C6H3O12Al         
        aluminum trisoxalato h3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -622.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H3
C6H3O12Al         
        aluminum trisoxalato h3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Aluminum trisoxalato H3 (Geo)
FAl               
        aluminum fluoride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  165.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum fluoride, cation
FAl               
        alfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum fluoride (Geo)
FAl               
        aluminum fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. J. Lovas, E. Tiemann, J. Phys. Chem. Ref. Data 3, 609 (1974).
Aluminum fluoride
OFAl              
        aluminum oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum oxide fluoride
F2Al              
        aluminum difluoride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum difluoride, cation
F2Al              
        aluminum difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum difluoride
F2Al              
        aluminum difluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum difluoride, anion
OF2Al             
        aluminum difluoride oxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -311.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum difluoride oxide, anion
F3Al              
        alf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum trifluoride (Geo)
F3Al              
        aluminum trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum trifluoride
F4Al              
        alf4_ani_r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum tetrafluoride, anion (Geo)
F4Al              
        aluminum tetrafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -476.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum tetrafluoride, anion
LiF4Al            
        lialf4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
LiAlF4 (Geo)
LiF4Al            
        lithium tetrafluoroaluminate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -440.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Lithium tetrafluoroaluminate
F6Al              
        al(iii)f6(3-) (yaxxaw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)F6(3-) (YAXXAW) (Geo)
F6Al              
        al(iii)f6(3-) (yaxxaw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -333.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)F6(3-) (YAXXAW)
F4NaAl            
        sodium tetrafluoroaluminate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -446.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Sodium tetrafluoroaluminate
OAl2              
        dialuminum oxide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  155.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dialuminum oxide, cation
OAl2              
        al2or
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Al2O (Geo)
OAl2              
        dialuminum oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dialuminum oxide
O2Al2             
        al2o2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Al2O2, cation
O2Al2             
        aluminum oxide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum oxide, dimer
F6Al2             
        aluminum trifluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -629.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum trifluoride, dimer
Si                
        silicon, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  261.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silicon, cation
Si                
        silicon, 1d(g) 3s(2)3p(2)
REF: For electronic state 1,1,D(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silicon, 1D(g) 3s(2)3p(2)
Si                
        silicon, 1s(g) 3s(2)3p(2)
REF: For electronic state 1,1,S(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silicon, 1S(g) 3s(2)3p(2)
Si                
        silicon, 3d(u) 3s(1)3p(3)
REF: For electronic state 1,3,D(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  138.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silicon, 3D(u) 3s(1)3p(3)
Si                
        silicon, 5s(u) 3s(1)3p(3)
REF: For electronic state 1,5,S(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silicon, 5S(u) 3s(1)3p(3)
Si                
        silicon, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  108.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Silicon, atom
HSi               
        sih
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
SiH
HSi               
        sihr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
SiH (Geo)
H2Si              
        sih2r
REF: <B> REF: </B> J. H. Meadows, H. F. Schaefer III, J. Am. Chem. Soc., 98, 4383 (1976).
Silylene (singlet) (Geo)
H2Si              
        silylene (singlet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
Silylene (singlet)
H3Si              
        silyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. R. Nimlos, G. B. Ellison, J. Am. Chem. Soc., 108, 6522-6529 (1986).
Silyl, cation
H3Si              
        silyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Silyl
H3Si              
        silyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. R. Nimlos, G. B. Ellison, J. Am. Chem. Soc., 108, 6522-6529 (1986).
Silyl, anion
H4Si              
        sih4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silane (Geo)
H4Si              
        silane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silane
H11B5Si           
        b5h11sir
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
B5H8-SiH3 (Geo)
CH5Si             
        methylsilyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Methylsilyl
CH6Si             
        methylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Methylsilane
CH6Si             
        simeh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Methylsilane (Geo)
C2H6Si            
        vinylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Vinylsilane
C2H7Si            
        dimethylsilyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Dimethylsilyl
C2H8Si            
        dimethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethylsilane
C2H8Si            
        ethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. C. Steele, L. D. Nichols, F. G. A. Stone, J. Am. Chem. Soc., 84, 4441 (1962)
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Ethylsilane
C3H9Si            
        trimethylsilyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Trimethylsilyl
C3H10Si           
        trimethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trimethylsilane
C4H12Si           
        diethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Diethylsilane
C4H12Si           
        sime4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Tetramethylsilane (Geo)
C4H12Si           
        tetramethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. V. Steele, J. Chem. Thermo., 15, 595 (1983).
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetramethylsilane
C5H12Si           
        1,1-dimethylsilacyclobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
1,1-Dimethylsilacyclobutane
C6H16Si           
        triethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Triethylsilane
C8H13Si           
        sic4(-) (fogmet) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC4(-) (FOGMET) (Geo)
C8H13Si           
        sic4(-) (fogmet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC4(-) (FOGMET)
C8H20Si           
        tetraethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Tetraethylsilane
NSi               
        sinr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon nitride (Geo)
C4H9NSi           
        sic4 (bawnui) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC4 (BAWNUI) (Geo)
C4H9NSi           
        sic4 (bawnui)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC4 (BAWNUI)
C8H14NSi          
        sic3n(+) (caskiq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC3N(+) (CASKIQ) (Geo)
C8H14NSi          
        sic3n(+) (caskiq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  123.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC3N(+) (CASKIQ)
C3H10OSi          
        trimethylsilicon hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylsilicon hydroxide
O2Si              
        silicon dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon dioxide
C2H6O2Si          
        sih3o (bahtaf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiH3O (BAHTAF) (Geo)
C2H6O2Si          
        sih3o (bahtaf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiH3O (BAHTAF)
H4O4Si            
        Si(OH)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -288.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Si(OH)4
C6H13NO4Si        
        sio4n (bojler) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiO4N (BOJLER) (Geo)
C6H13NO4Si        
        sio4n (bojler)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -263.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiO4N (BOJLER)
FSi               
        silicon fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Silicon fluoride
H3FSi             
        fluorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. B. Schlegel, J. Phys. Chem., 88, 6254 (1984).
Fluorosilane
H3FSi             
        sih3fr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Silyl fluoride (Geo)
CH5FSi            
        ch3sih2fr
REF: <B> REF: </B> M. Hayashi, S. Kaminaka, M. Fujitake, S. Miyazaki, J. Mol. Spect., 135, 289 (1989).
CH3-SiH2F (Geo)
C4H12FSi          
        sime4f, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
SiMe4F, anion
F2Si              
        sif2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Difluorosilylene (Geo)
F2Si              
        silicon difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Silicon difluoride
H2F2Si            
        difluorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, F. G. Herring, A. Katrib, R. A. N. McLean, J. E. Drake, N. P. C. Westwood, Can. J. Chem., 49, 4033 (1971).
Difluorosilane
OF2Si             
        siof2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -231.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
SiOF2
F3Si              
        trifluorosilyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -245.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Trifluorosilyl
HF3Si             
        sihf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluorosilane (Geo)
HF3Si             
        trifluorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -287.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Trifluorosilane
C7H9N2F3Si        
        sif3n2 (cewvef) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiF3N2 (CEWVEF) (Geo)
C7H9N2F3Si        
        sif3n2 (cewvef)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiF3N2 (CEWVEF)
C2H5OF3Si         
        sif3c (bazguf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiF3C (BAZGUF) (Geo)
C2H5OF3Si         
        sif3c (bazguf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -330.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiF3C (BAZGUF)
F4Si              
        sif4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Tetrafluorosilane (Geo)
F4Si              
        silicon tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -386.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
REF: <B>I.P.:</B>   15.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. J. Bassett, D. R. Lloyd, J. Chem. Soc. A, 641 (1971).
Silicon tetrafluoride
F5Si              
        silicon pentafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -507.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
Silicon pentafluoride, anion
BF5Si             
        sif3-bf2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trifluorosilyldifluoroborane (Geo)
F6Si              
        sif6(2-) (jijkoc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiF6(2-) (JIJKOC) (Geo)
F6Si              
        sif6(2-) (jijkoc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -525.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiF6(2-) (JIJKOC)
H6Si2             
        disilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Potzinger, A. Ritter, J. Krause, Z. Naturforsch., Teil A, 30, 347, (1975).
Disilane
H6Si2             
        si2h6r
REF: <B> REF: </B> K. C. Shotton, A. G. Lee, W. J. Jones, J. Raman Spectrosc., 1, 243 (1973).
Disilane (Geo)
C6H18Si2          
        hexamethyldisilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Hexamethyldisilane
C6H19NSi2         
        hexamethyldisilazane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Hexamethyldisilazane
C6H18OSi2         
        hexamethyldisiloxane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -185.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Hexamethyldisiloxane
H6O7Si2           
        h6si2o7
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -550.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H6Si2O7
H8Si3             
        trisilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Trisilane
H10Si5            
        cycsi5h10r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cyclopentasilane (Geo)
C12H36Si5         
        si(sime3)4 (gufmoj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Si(SiMe3)4 (GUFMOJ) (Geo)
C12H36Si5         
        si(sime3)4 (gufmoj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Si(SiMe3)4 (GUFMOJ)
P                 
        phosphorus, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  317.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phosphorus, cation
P                 
        phosphorus, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Phosphorus, atom
HP                
        phosphinidene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphinidene
H2P               
        phosphino
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphino
H3P               
        phosphine cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  231.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphine cation
H3P               
        ph3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphine (Geo)
H3P               
        phosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Phosphine
H4P               
        ph4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  178.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PH4(+)
CP                
        carbon monophosphide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  107.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Carbon monophosphide
CP                
        cpr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbon phosphide (Geo)
HCP               
        methinophosphide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Methinophosphide
HCP               
        methinophosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methinophosphine
HCP               
        pchr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Methinophosphide (Geo)
CH5P              
        ch3ph2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Methylphosphine (Geo)
CH5P              
        methylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Y. Wada, R. W. Kiser, J. Phys. Chem., 68, 2290 (1964).
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methylphosphine
C2H5P             
        phosphetethene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphetethene
C2H7P             
        dimethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Y. Wada, R. W. Kiser, J. Phys. Chem., 68, 2290 (1964).
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    9.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethylphosphine
C2H7P             
        ethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Y. Wada, R. W. Kiser, J. Phys. Chem., 68, 2290 (1964).
Ethylphosphine
C3H9P             
        me3pr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Trimethylphosphine (Geo)
C3H9P             
        trimethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Trimethylphosphine
C3H10P            
        protonated trimethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  114.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Protonated trimethylphosphine
C4H11P            
        diethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Y. Wada, R. W. Kiser, J. Phys. Chem., 68, 2290 (1964).
Diethylphosphine
C5H5P             
        c5h5pr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Phosphole (Geo)
H18BC6P           
        trimethylborane-trimethylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Trimethylborane-Trimethylphosphine
C18H15P           
        triphenylphosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triphenylphosphine
NP                
        phosphorus nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus nitride
HNP               
        hpn
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HPN
HNP               
        pnh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PNH
H2NP              
        pnh2 (singlet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PNH2 (singlet)
H2NP              
        trans-hpnh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
trans-HPNH
C5H14NP           
        (ch3)2p=net
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
(CH3)2P=NEt
C5H14NP           
        (ch3)3p=net
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
(CH3)3P=NEt
C5H14NP           
        trimethylphosphine-n-ethylimine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylphosphine-N-ethylimine
C6H18N3P          
        hexamethylphosphorous triamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Hexamethylphosphorous triamide
C12H30N3P         
        tris(diethylamino)phosphine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tris(diethylamino)phosphine
H33LiC21N3P       
        li(i)n3p (geddoi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3P (GEDDOI) (Geo)
OP                
        phosphorus oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus oxide
OP                
        por
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus oxide (Geo)
HOP               
        hpo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HPO
C3H9OP            
        trimethylphosphine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylphosphine oxide
C18H15OP          
        triphenyl phosphine oxide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triphenyl phosphine oxide (Geo)
C18H15OP          
        triphenyl phosphine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triphenyl phosphine oxide
O2P               
        phosphorus dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus dioxide
HO3P              
        hpo3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -135.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Henchman, A. A. Viggiano, J. F. Paulson, A. Freeman, J. Wormhoudt, J. Am. Chem. Soc., 107, 1253 (1985).
HPO3
CH5O3P            
        methylphosphonic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -204.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methylphosphonic acid
C2H7O3P           
        ethylphosphonic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -210.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylphosphonic acid
C3H9O3P           
        trimethyl phosphite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -168.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trimethyl phosphite
C6H15O3P          
        triethyl phosphite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -195.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethyl phosphite
C8H19O3P          
        di-isopropyl ethylphosphonate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -236.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Di-isopropyl ethylphosphonate
C9H21O3P          
        tri-isopropyl phosphite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-isopropyl phosphite
CH4O4P            
        methyl phosphate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -288.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl phosphate anion
CH5O4P            
        methyl phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl phosphate
C2H4O4P           
        ethylene phosphate anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylene phosphate anion (Geo)
C2H4O4P           
        ethylene phosphate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -274.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylene phosphate anion
C2H5O4P           
        (c2h4)po4h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -227.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(C2H4)PO4H
C2H5O4P           
        ethylene phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -233.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylene phosphate
C2H6O4P           
        dimethyl phosphate anion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl phosphate anion (Geo)
C2H6O4P           
        dimethyl phosphate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -285.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl phosphate anion
C2H7O4P           
        dimethyl hydrogen phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl hydrogen phosphate
C2H7O4P           
        me2hpo4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl hydrogen phosphate (Geo)
C3H8O4P           
        methyl ethyl phosphate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -292.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl ethyl phosphate anion
C3H9O4P           
        me3po4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl phosphate (Geo)
C3H9O4P           
        trimethyl phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -242.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl phosphate
C6H15O4P          
        triethyl phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -273.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triethyl phosphate
H22LiC8O4P        
        li(i)o4p (cejqaj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4P (CEJQAJ) (Geo)
C12H27O4P         
        tri-n-butyl phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -302.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tri-n-butyl phosphate
C18H15O4P         
        triphenyl phosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triphenyl phosphate
C3N3O4P           
        po(ocn)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, et.al., Theor. Chim. Acta. 110, 254, (2003)
PO(OCN)3
C3N3O4P           
        po(ocn)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PO(OCN)3 (Geo)
C2H7O5P           
        (c2h4)(po4h2)-oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -286.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(C2H4)(PO4H2)-OH
C3H8O5P           
        (c2h4)(po4h)-ome anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -328.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(C2H4)(PO4H)-OMe, anion
FP                
        phosphorus monofluoride (triplet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus monofluoride (triplet)
CH2FP             
        ch2=p-f
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> O. I. Osman, B. J. Whitaker, N. P. C. Simmons, D. R. M. Walton, J. F. Nixon, H. W. Krojo, J. Mol. Spect., 137, 373 (1989).
CH2=P-F
CH2FP             
        ch2pfr
REF: <B> REF: </B> O. I. Osman, B. J. Whitaker, N. P. C. Simmons, D. R. M. Walton, J. F. Nixon, H. W. Krojo, J. Mol. Spect., 137, 373 (1989).
CH2=P-F (Geo)
OFP               
        fpo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
FPO
F2P               
        phosphorus difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus difluoride
OF2P              
        opf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
OPF2
CH3OF2P           
        methylphosphonodifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -233.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. C. Penski, E. S. Domalski, CRDEC-TR-87063, (1987).
Methylphosphonodifluoride
F3P               
        pf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus trifluoride (Geo)
F3P               
        phosphorus trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -229.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Phosphorus trifluoride
H3BF3P            
        bf3ph3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PH3-BF3 (Geo)
H3BF3P            
        pf3bh3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PF3-BH3 (Geo)
H3BF3P            
        phosphorus trifluoride-borane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -204.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Phosphorus trifluoride-Borane
H9BC3F3P          
        trimethylphosphine-boron trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -312.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Trimethylphosphine-Boron trifluoride
OF3P              
        phosphorus oxyfluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus oxyfluoride
OF3P              
        pof3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphous oxyfluoride (Geo)
F4P               
        phosphorus tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -287.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus tetrafluoride
F4P               
        phosphorus tetrafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -325.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus tetrafluoride, anion
F5P               
        pf5r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus pentafluoride (Geo)
F5P               
        phosphorus pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -381.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus pentafluoride
F6P               
        phosphorus hexafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -522.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
Phosphorus hexafluoride, anion
P2                
        p2r
REF: <B> REF: </B> G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.
Phosphorus dimer (Geo)
P2                
        phosphorus, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus, dimer
H4P2              
        P2H4 (Ref)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
P2H4 (ref)
H4P2              
        p2h4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. R. Durig, L. A. Carreira, J. M. Odom, J. Am. Chem. Soc., 96, 2688 (1974)
P2H4
H4O7P2            
        h4p2o7r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pyrophosphoric acid (Geo)
H4O7P2            
        pyrophosphoric acid r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pyrophosphoric acid (Geo)
H4O7P2            
        pyrophosphoric acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -440.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pyrophosphoric acid
F4P2              
        p2f4r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
P2F4 (Geo)
CH6O10P3          
        methyl triphosphate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -724.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl triphosphate anion
CH7O10P3          
        methyl triphosphate r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl triphosphate (Geo)
CH7O10P3          
        methyl triphosphate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -637.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl triphosphate
P4                
        p4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus tetramer (Geo)
P4                
        phosphorus, tetramer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus, tetramer
O6P4              
        p4o6r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus trioxide (Geo)
O6P4              
        phosphorus trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -375.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Pilcher, "The Chemistry of Organophosphorus Compounds", F. R. Hartley, Ed., Wiley, New York, 1989.
Phosphorus trioxide
O10P4             
        p4o10r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus pentoxide (Geo)
O10P4             
        phosphorus pentoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -694.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phosphorus pentoxide
C4H16O16MgP4      
        mg(ii)o6(2-) (fapsiy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O6(2-) (FAPSIY) (Geo)
S                 
        sulfur, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  305.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sulfur, cation
S                 
        sulfur, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Sulfur, atom
S                 
        sulfur, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur, anion
HS                
        hydrogen sulfide (hs)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen sulfide (HS)
HS                
        hydrogen sulfide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen sulfide, anion
H2S               
        h2sr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen sulfide (Geo)
H2S               
        hydrogen sulfide (h2s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Hydrogen sulfide (H2S)
BeS               
        besr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium sulfide (Geo)
BS                
        boron sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Boron sulfide
HBS               
        bhsr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
S=B-H (Geo)
CS                
        carbon sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon sulfide
CS                
        csr
REF: <B> REF: </B> L.E. Sutton, "Tables of Interatomic Distances and Configurations in Molecules and Ions," Special Publication No. 11 + 18, Chem. Soc., London (1958), (1965).
Carbon sulfide (Geo)
CH2S              
        ch2sr
REF: <B> REF: </B> D. R. Johnson, F. J. Lovas, W. H. Kirchhoff, J. Phys. Chem. Ref. Data, 1, 1011 (1972).
Thioformaldehyde (Geo)
CH2S              
        thioformaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. Solouki, P. Rosmus, H. Bock, Chem. Phys. Lett., 98, 6054 (1976).
Thioformaldehyde
CH3S              
        methanethio radical
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Methanethio radical
CH4S              
        ch3shr
REF: <B> REF: </B> R. W. Kilb, J. Chem. Phys., 23, 1736 (1955).
Thiomethanol (Geo)
CH4S              
        thiomethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Thiomethanol
H3BCS             
        ch3bsr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
CH3-B=S (Geo)
C2H2S             
        thioketene, h2ccs
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Bock, B. Solouki, G. Bert, P. Rosmus, J. Am. Chem. Soc., 99, 1663 (1977).
Thioketene, H2CCS
C2H3S             
        c2h3s
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
C2H3S
C2H4S             
        ch3chsr
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Thioacetaldehyde (Geo)
C2H4S             
        thiirane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Thiirane
C2H6S             
        c2h6shr
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Thioethanol (Geo)
C2H6S             
        dimethyl thioether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Dimethyl thioether
C2H6S             
        me2sr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Dimethyl thioether (Geo)
C2H6S             
        thioethanol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Omura, K. Higasi, H. Baba, Bull. Chem. Soc. Japan, 29, 504 (1956).
Thioethanol
H9BC2S            
        (ch3)2s-bh3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
(CH3)2S-BH3
C3H6S             
        thietane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
Thietane
C3H8S             
        1-propanthiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Propanthiol
C3H8S             
        isopropanthiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Isopropanthiol
C3H8S             
        methylethylthioether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
Methylethylthioether
C4H4S             
        thiophene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Thiophene
C4H4S             
        thiophener
REF: <B> REF: </B> B. Bak, D. Christensen, L. Hansen-Nygarrd, J. Rastrup-Anderson, J. Mol. Spectrosc., 7, 58 (1961).
Thiophene (Geo)
C4H6S             
        2,3-dihydrothiophene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. V. Davis, S. Sunner, Acta Chem. Scand., 16, 1870 (1962).
2,3-Dihydrothiophene
C4H6S             
        2,5-dihydrothiophene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. V. Davis, S. Sunner, Acta Chem. Scand., 16, 1870 (1962).
2,5-Dihydrothiophene
C4H8S             
        cis dimethylthiirane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
cis Dimethylthiirane
C4H8S             
        tetrahydrothiophene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetrahydrothiophene
C4H8S             
        trans dimethylthiirane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
trans dimethylthiirane
C4H10S            
        butanethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Butanethiol
C4H10S            
        diethyl thioether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diethyl thioether
C4H10S            
        methylpropylthioether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).
Methylpropylthioether
H13BC4S           
        (ch3ch2)2s-bh3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
(CH3CH2)2S-BH3
C5H10S            
        cyclopentanthiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Mansson, S. Sunner, Acta Chem. Scand., 16, 1863 (1962).
Cyclopentanthiol
C5H10S            
        thiacyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Thiacyclohexane
C6H6S             
        thiophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
Thiophenol
C6H12S            
        cyclohexanethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Cyclohexanethiol
C6H14S            
        2,3-dimethyl-2-butanethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,3-Dimethyl-2-butanethiol
C6H14S            
        2-methyl-2-pentanethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-2-pentanethiol
C6H14S            
        butyl ethyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Butyl ethyl sulfide
C6H14S            
        methyl pentyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl pentyl sulfide
C7H8S             
        methyl phenyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl phenyl sulfide
C7H8S             
        toluenethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Toluenethiol
C7H14S            
        3(tert-butyl)-1-propene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3(tert-Butyl)-1-propene
C7H16S            
        1-heptanethiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Heptanethiol
C8H10S            
        benzyl methyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzyl methyl sulfide
C8H10S            
        ethyl phenyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl phenyl sulfide
C8H18S            
        di-tert-butyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-tert-butyl sulfide
C8H18S            
        diisobutyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diisobutyl sulfide
C12H10S           
        diphenyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Diphenyl sulfide
NS                
        snr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur nitride (Geo)
NS                
        sulfur nitride
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur nitride
HCNS              
        hydrogen isothiocyanate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hydrogen isothiocyanate
C2H3NS            
        ch3ncsr
REF: <B> REF: </B> D. W. W. Anderson, D. W. H. Rankin, A. Robertson, J. Mol. Struct., 14 385 (1972).
Methyl isothiocyanate (Geo)
C2H3NS            
        methyl isothiocyanate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl isothiocyanate
C2H3NS            
        methyl thiocyanate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl thiocyanate
C2H5NS            
        ethanethioamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethanethioamide
C4H5NS            
        4-methylthiazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Methylthiazole
C7H5NS            
        benzothiazole
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzothiazole
C7H8NS            
        benzenecarbothioamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzenecarbothioamide
C9H11NS           
        n,n-(dimethyl)thiobenzamide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
N,N-(Dimethyl)thiobenzamide
C12H9NS           
        phenothiazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenothiazine
CH4N2S            
        thiourea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)
Thiourea
C5H12N2S          
        tetramethylthiourea
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetramethylthiourea
C10H19N5S         
        4,6-bis(isopropylamino)-2-methylmercapto)-s-triazine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazine
OS                
        sulfur monoxide (triplet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur monoxide (triplet)
HOS               
        hos
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HOS
COS               
        carbon oxysulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon oxysulfide
C2H2OS            
        ethyne sulfenic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyne sulfenic acid
C2H4OS            
        thiolacetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. W. Benson, F. R. Cruickshank, D. M. Golden, G. R. Haugen, H. E. O'Neal, A. S. Rodgers, R. Shaw, R. Walsh, Chem. Rev., 69, 279 (1969).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Thiolacetic acid
C2H6OS            
        dimethyl sulfoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethyl sulfoxide
C2H6OS            
        me2sor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl sulfoxide (Geo)
C4H8OS            
        s-ethylthioacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
S-Ethylthioacetate
C4H10OS           
        diethyl sulfoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diethyl sulfoxide
C6H6OS            
        benzenesulfenic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzenesulfenic acid
C6H14OS           
        dipropyl sulfoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyl sulfoxide
C12H8OS           
        phenoxathiin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Phenoxathiin
C12H10OS          
        diphenyl sulfoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenyl sulfoxide
C13H8OS           
        thioxanthone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Thioxanthone
C8H20N2OS         
        bis-diethylamine sulfoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Reference faulty
Bis-diethylamine sulfoxide
O2S               
        so2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur dioxide (Geo)
O2S               
        sulfur dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   12.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Sulfur dioxide
H2O2S             
        s(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
S(OH)2
C2H6O2S           
        dimethyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl sulfone
C2H6O2S           
        me2so2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl sulfone (Geo)
C3H8O2S           
        methylethyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Methylethyl sulfone
C4H6O2S           
        2,5-dihydrothiophene sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,5-Dihydrothiophene sulfone
C4H6O2S           
        divinyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Divinyl sulfone
C4H10O2S          
        diethyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diethyl sulfone
C4H10O2S          
        methyl-i-propyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl-i-propyl sulfone
C5H12O2S          
        methyl n-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl n-butyl sulfone
C5H12O2S          
        methyl-t-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl-t-butyl sulfone
C6H14O2S          
        di-n-propyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-propyl sulfone
C6H14O2S          
        ethyl-t-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl-t-butyl sulfone
C7H16O2S          
        diethoxy ethylthiomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethoxy ethylthiomethane
C8H10O2S          
        benzyl methyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Benzyl methyl sulfone
C8H10O2S          
        p-tolyl methyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Tolyl methyl sulfone
C8H18O2S          
        di-i-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-i-butyl sulfone
C8H18O2S          
        di-n-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-butyl sulfone
C8H18O2S          
        di-tert-butyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-tert-butyl sulfone
C8H18O2S          
        diisobutyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diisobutyl sulfone
C10H12O2S         
        (e)-1-methyl-4-(1-propenyl-sulfonyl)-benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene
C10H12O2S         
        1-methyl-4-(1-methyl-ethenylsulfonyl) benzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene
C11H14O2S         
        2-butenyl p-tolyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Butenyl p-tolyl sulfone
C11H14O2S         
        2-methyl-2-propenyl p-tolyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Methyl-2-propenyl p-tolyl sulfone
C11H14O2S         
        3-butenyl p-tolyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Butenyl p-tolyl sulfone
C12H10O2S         
        diphenyl sulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenyl sulfone
C3H7NO2S          
        cysteine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cysteine
C5H11NO2S         
        methionine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methionine
O3S               
        so3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur trioxide (Geo)
O3S               
        sulfur trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Sulfur trioxide
HO3S              
        hoso2(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
HOSO2(-)
H2O3S             
        h2so3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
H2SO3
C2H6O3S           
        dimethyl sulfite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl sulfite
C2H6O3S           
        me2so3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl sulfite (Geo)
C3H8O3S           
        (CH3O)(C2H5O)SO
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
(CH3O)(C2H5O)SO
C4H10O3S          
        diethyl sulfite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethyl sulfite
C6H14O3S          
        dipropyl sulfite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyl sulfite
C8H18O3S          
        di-n-butyl sulfite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -149.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-butyl sulfite
H18LiC10NO3S      
        li(i)o3n (fobhej) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O3N (FOBHEJ) (Geo)
H18LiC10NO3S      
        li(i)o3n (fobhej)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O3N (FOBHEJ)
H2O4S             
        h2so4r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Sulfuric acid (Geo)
H2O4S             
        sulfuric acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfuric acid
LiO4S             
        lithium sulfate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium sulfate anion
Li2O4S            
        lithium sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium sulfate
C2H6O4S           
        dimethyl sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -164.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dimethyl sulfate
C2H6O4S           
        me2so4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl sulfate (Geo)
C3H9O4S           
        (ch3o)3so
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -164.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
(CH3O)3SO
C4H10O4S          
        diethyl sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diethyl sulfate
C6H14O4S          
        dipropyl sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyl sulfate
C8H18O4S          
        di-n-butyl sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -198.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-n-butyl sulfate
H16LiC9NO4S       
        li(i)o4n (barvof) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4N (BARVOF) (Geo)
H16LiC9NO4S       
        li(i)o4n (barvof)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4N (BARVOF)
H24LiC13NO4S      
        li(i)o4n (barviz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4N (BARVIZ) (Geo)
H24LiC13NO4S      
        li(i)o4n (barviz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -214.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4N (BARVIZ)
H5LiO6S           
        lihso4.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -335.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiHSO4.2H2O (corrected for PW91D error in H2SO4)
H5LiO6S           
        lihso4.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiHSO4.2H2O (Geo)
FS                
        sulfur fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur fluoride
O2FS              
        so2f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SO2F
HO3FS             
        fluorosulfonic acid (hoso2f)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Fluorosulfonic acid (HOSO2F)
CH3O3FS           
        ch3so3fr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Methyl fluorosulfate (Geo)
F2S               
        sf2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur difluoride (Geo)
F2S               
        sulfur difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur difluoride
CF2S              
        f2csr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Thiocarbonyl difluoride (Geo)
CF2S              
        thiocarbonyl difluoride
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Thiocarbonyl difluoride
OF2S              
        osf2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Thionyl fluoride (Geo)
OF2S              
        thionyl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Thionyl fluoride
O2F2S             
        so2f2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfuryl fluoride (Geo)
O2F2S             
        sulfuryl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -181.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   13.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfuryl fluoride
F3S               
        sulfur trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -120.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur trifluoride
OF3S              
        sof3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SOF3
C4H5OF3S          
        s-ethyl trifluorothioacetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
S-Ethyl trifluorothioacetic acid
F4S               
        sf4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur tetrafluoride (Geo)
F4S               
        sulfur tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur tetrafluoride
OF4S              
        sof4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -207.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)
Sulfur oxide tetrafluoride
OF4S              
        sof4r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Sulfur oxide tetrafluoride (Geo)
F5S               
        sulfur pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur pentafluoride
F5S               
        sulfur pentafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -291.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
Sulfur pentafluoride, anion
HOF5S             
        sf5oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SF5OH
CNOF5S            
        sf5ncor
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Pentafluoro(isocyanato)sulfur (Geo)
F6S               
        sf6r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur hexafluoride (Geo)
F6S               
        sulfur hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -291.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   15.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur hexafluoride
O4NaS             
        sodium sulfate, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium sulfate, anion
H5O6NaS           
        nahso4.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NaHSO4.(H2O)2 (Geo)
O4Na2S            
        sodium sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sodium sulfate
MgS               
        magnesium sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Magnesium sulfide
MgS               
        mgsr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium sulfide (Geo)
H2MgS             
        magnesium hydride hydrosulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride hydrosulfide
H2OMgS            
        magnesium hydrosulfide hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydrosulfide hydroxide
AlS               
        aluminum sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Aluminum sulfide
CH6SiS            
        ch3-s-sih3
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. Nakagawa, Y. Shiko, M. Hayashi, J. Mol. Spect., 122, 1 (1987).
CH3-S-SiH3
CH6SiS            
        sch3sih3r
REF: <B> REF: </B> J. Nakagawa, Y. Shiko, M. Hayashi, J. Mol. Spect., 122, 1 (1987).
CH3-S-SiH3 (Geo)
C9H21O3SiS        
        sic3s(-) (itiboc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC3S(-) (ITIBOC) (Geo)
C9H21O3SiS        
        sic3s(-) (itiboc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -317.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC3S(-) (ITIBOC)
PS                
        phosphorus monosulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus monosulfide
PS                
        phosphorus sulfide
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus sulfide
F3PS              
        psf3r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Thiophosphoryl fluoride (Geo)
S2                
        s2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur dimer (Geo)
S2                
        sulfur dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur dimer
HS2               
        hs2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HS2
H2S2              
        h2s2r
REF: <B> REF: </B> G. Winnewisser, M. Winnewisser, W. Gordy, J. Chem. Phys., 49, 3465 (1968).
H2S2 (Geo)
H2S2              
        hydrogen disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. Solouki, H. Bock, Inorg. Chem., 16, 665 (1977).
Hydrogen disulfide
BS2               
        bs2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
BS2
B2S2              
        s-b-b-s
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
S-B-B-S
CS2               
        carbon disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
Carbon disulfide
CS2               
        cs2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Carbon disulfide (Geo)
CH4S2             
        ch3ssh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
CH3SSH
C2H6S2            
        (ch3)2s=s
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
(CH3)2S=S
C2H6S2            
        1,2-ethanedithiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,2-Ethanedithiol
C2H6S2            
        2,3-dithiabutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
2,3-Dithiabutane
C2H6S2            
        ch3sch2sh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
CH3SCH2SH
C2H6S2            
        ch3ssch3r
REF: <B> REF: </B> R. Sutter, H. Driezler, F. Z. Rudolph, Naturforschung A, 20 1676 (1965).
2,3-Dithiabutane (Geo)
C2H6S2            
        ethanedithiol-1,2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
Ethanedithiol-1,2
C2H6S2            
        me2s2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
2,3-Dithiabutane (Geo)
C3H8S2            
        propane-1,3-dithiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Mansson, S. Sunner, Acta Chem. Scand., 16, 1863 (1962).
Propane-1,3-dithiol
C4H10S2           
        (c2h5s)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. Mackle, R. T. B. McLean, Trans. Faraday Soc., 59, 669 (1963).
(C2H5S)2
C4H10S2           
        1,4-butanedithiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,4-Butanedithiol
C6H14S2           
        3,6-dithiaoctane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3,6-Dithiaoctane
C6H14S2           
        dipropyl disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyl disulfide
C6H14S2           
        ethyl tert-butyl disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl tert-butyl disulfide
C7H16S2           
        isopropyl tert-butyl disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Isopropyl tert-butyl disulfide
C8H18S2           
        di-tert-butyl disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-tert-butyl disulfide
C8H18S2           
        dibutyldisulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibutyldisulfide
C12H10S2          
        diphenyl disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Diphenyl disulfide
C7H15NS2          
        diisopropyldithiocarbamic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diisopropyldithiocarbamic acid
C7H15NS2          
        dipropyldithiocarbamic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipropyldithiocarbamic acid
C2N2S2            
        s2(cn)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
S2(CN)2
C2N2S2            
        Thiocyanogen
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Thiocyanogen
C8H20N2S2         
        bis-diethylamino disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Reference faulty
Bis-diethylamino disulfide
C3H4OS2           
        1,3-dithiolan-2-one
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,3-Dithiolan-2-one
H26LiC21NO2S2     
        li(i)o2s2 (yubvum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O2S2 (YUBVUM) (Geo)
H26LiC21NO2S2     
        li(i)o2s2 (yubvum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O2S2 (YUBVUM)
C6H12N2O3S2       
        aa_16_cys-cys r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cys-cys (Geo)
C6H12N2O3S2       
        cys-cys
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CYS-CYS
C10H20N2O3S2      
        aa_19_met-met r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Met-met (Geo)
C12H10O4S2        
        diphenyl disulfone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Diphenyl disulfone
F2S2              
        fssf
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
FSSF
F2S2              
        fssfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
FSSF (Geo)
F2S2              
        s2f2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
SSF2 (Geo)
F2S2              
        ssf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
SSF2
H2MgS2            
        magnesium di-hydrosulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium di-hydrosulfide
H4MgS2            
        mgs2h4r
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium dithiol (Geo)
H12O4MgS2         
        mg(++)(h2o)4(h2s)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)(H2O)4(H2S)2
H12O4MgS2         
        mg(++)(h2o)4(h2s)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)(H2O)4(H2S)2 (Geo)
C10H12N2O4MgS2    
        mg(ii)s2o4 (kiwseo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)S2O4 (KIWSEO) (Geo)
C10H12N2O4MgS2    
        mg(ii)s2o4 (kiwseo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -156.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)S2O4 (KIWSEO)
C20H22N2O2F6MgS2  
        mg(ii)s2n2o2 (ehufui) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)S2N2O2 (EHUFUI) (Geo)
C20H22N2O2F6MgS2  
        mg(ii)s2n2o2 (ehufui)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -447.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)S2N2O2 (EHUFUI)
C8H10SiS2         
        sic2s2 (gumzuj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC2S2 (GUMZUJ) (Geo)
C8H10SiS2         
        sic2s2 (gumzuj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC2S2 (GUMZUJ)
C17H17NO4SiS2     
        sio2s2n (ebupia) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiO2S2N (EBUPIA) (Geo)
C17H17NO4SiS2     
        sio2s2n (ebupia)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiO2S2N (EBUPIA)
C4H12Si2S2        
        si2c4s2 (cadloi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Si2C4S2 (CADLOI) (Geo)
C4H12Si2S2        
        si2c4s2 (cadloi)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Si2C4S2 (CADLOI)
S3                
        sulfur, trimer (open chain)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur, trimer (open chain)
HS3               
        hs3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HS3
HS3               
        hydrogen trisulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Hydrogen trisulfide
C2H6S3            
        2,3,4-trithiapentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2,3,4-Trithiapentane
C3H2S3            
        1,3-dithiol-2-thione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,3-Dithiol-2-thione
C3H4S3            
        1,3-dithiolan-2-thione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1,3-Dithiolan-2-thione
H9BC3S3           
        trimethylthioborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylthioborane
H15BC6S3          
        triethylthioborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethylthioborane
C7H4S3            
        1,3-benzodithiole-2-thione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Benzodithiole-2-thione
C7H4S3            
        3h-1,2-benzodithiole-3-thione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3H-1,2-Benzodithiole-3-thione
C7H8S3            
        4,5-tetramethylene-1,3-dithiol-2-thione
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4,5-Tetramethylene-1,3-dithiol-2-thione
H21BC9S3          
        tri-n-propylthioborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-propylthioborane
H15BC18S3         
        triphenylthioborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triphenylthioborane
S4                
        sulfur tetramer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Sulfur tetramer
S4                
        sulfur, tetramer (open chain)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur, tetramer (open chain)
H2S4              
        hydrogen tetrasulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Hydrogen tetrasulfide
C4H8SiS4          
        sis4 (dancuq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiS4 (DANCUQ) (Geo)
C4H8SiS4          
        sis4 (dancuq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiS4 (DANCUQ)
S5                
        sulfur, pentamer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur, pentamer
H2S5              
        hydrogen pentasulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Hydrogen pentasulfide
S6                
        s6r
REF: <B> REF: </B> J. Donohue, A. Caron, E. Goldish, J. Am. Chem. Soc., 83, 3748 (1961).
S6 (Geo)
S6                
        sulfur, hexamer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur, hexamer
C4H12Si4S6        
        sis3c (msisul10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiS3C (MSISUL10) (Geo)
C4H12Si4S6        
        sis3c (msisul10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -227.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiS3C (MSISUL10)
S8                
        s8
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
S8
S8                
        s8r
REF: <B> REF: </B> A. Caron, J. Donohue, Acta Crystallogr., 18, 562 (1965).
S8 (Geo)
Cl                
        chlorine, cation 3p(u)  3s(1)3p(5)
REF: For electronic state 1,3,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  268.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chlorine, cation 3P(u)
Cl                
        chlorine, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  328.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chlorine, cation
Cl                
        chlorine, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Chlorine, atom
Cl                
        chloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chloride, anion
HCl               
        hclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hydrogen chloride (Geo)
HCl               
        hydrogen chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. Hojer, S. Meza, Acta Chem. Scand., 26, 3723 (1972).
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).
Hydrogen chloride
HeCl              
        heclr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium chloride anion (Geo)
LiCl              
        liclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium chloride (Geo)
LiCl              
        lithium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    7.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium chloride
BeCl              
        beryllium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium chloride
BCl               
        boron chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron chloride
H2BCl             
        bh2cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH2Cl
H2BCl             
        bh2clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BH2Cl (Geo)
H5B2Cl            
        b2h5clr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Chlorodiborane (Geo)
CCl               
        chloromethylidyne
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  111.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chloromethylidyne
HCCl              
        chclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chloromethylene (Geo)
HCCl              
        chloromethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chloromethylene
CH3Cl             
        ch3clr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chloromethane (Geo)
CH3Cl             
        methyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl chloride
CH4Cl             
        ch3clh(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  189.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
CH3ClH(+)
HC2Cl             
        c2hclr
REF: <B> REF: </B> H. Jones, M. Takami, J. Sheridan, Z. Naturforsch., A33, 156 (1978).
Chloroacetylene (Geo)
HC2Cl             
        chloroacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Scharffenberg, Theo. Chim. Acta 49, 115 (1978).
Chloroacetylene
C2H3Cl            
        chloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chloroethylene
C2H5Cl            
        c2h5clr
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chloroethane (Geo)
C2H5Cl            
        chloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Chloroethane
H6BC2Cl           
        dimethylchloroborane
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Dimethylchloroborane
C3H5Cl            
        2-chloropropene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chloropropene
C3H5Cl            
        2-chloropropener
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chloropropene (Geo)
C3H7Cl            
        1-chloropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1-Chloropropane
C3H7Cl            
        1-chloropropaner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1-Chloropropane (Geo)
C3H7Cl            
        2-chloropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chloropropane
C3H7Cl            
        2-chloropropaner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chloropropane (Geo)
C4H9Cl            
        1-chloro-2-methylpropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1-Chloro-2-methylpropane
C4H9Cl            
        2-chloro-2-methylpropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Chloro-2-methylpropane
C4H9Cl            
        2-chloro-2-methylpropaner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chloro-2-methylpropane (Geo)
C5H11Cl           
        1-chloropentane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1-Chloropentane
H5BeC5Cl          
        be(ii)(cp)cl (jefkio) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)(Cp)Cl (JEFKIO) (Geo)
H5BeC5Cl          
        be(ii)(cp)cl (jefkio)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)(Cp)Cl (JEFKIO)
H5BeC5Cl          
        c5h5beclr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Cyclo C5H5 beryllium chloride (Geo)
C6H5Cl            
        chlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chlorobenzene
C6H5Cl            
        chlorobenzener
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chlorobenzene (Geo)
C7H7Cl            
        benzyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Benzyl chloride
C8H9Cl            
        1-chloro-4-ethylbenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1-Chloro-4-ethylbenzene
C10H7Cl           
        1-chloronaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Chloronaphthalene
C10H7Cl           
        2-chloronaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Chloronaphthalene
CNCl              
        clcnr
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Cyanogen Chloride (Geo)
CNCl              
        cyanogen chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Cyanogen chloride
CNCl              
        cyanogen chlorider
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Cyanogen chloride (Geo)
C7H8NCl           
        3-chloro-4-methylaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Chloro-4-methylaniline
H27BeC12N3Cl      
        be(ii)n3cl(+) (valhew) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)N3Cl(+) (VALHEW) (Geo)
H27LiC21N3Cl      
        li(i)n3cl (gajyar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3Cl (GAJYAR) (Geo)
H27LiC21N3Cl      
        li(i)n3cl (gajyar)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N3Cl (GAJYAR)
OCl               
        chlorine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Chlorine oxide
OCl               
        clor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine monoxide (Geo)
HOCl              
        hypochlorous acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hypochlorous acid
LiOCl             
        lioclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium oxychloride (Geo)
LiOCl             
        lithium hypochlorite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium hypochlorite
H2LiOCl           
        licl.h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiCl.H2O
H2LiOCl           
        licl.h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LiCl.H2O (Geo)
BOCl              
        bocl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BOCl
COCl              
        carbonyl chloride (cocl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Carbonyl chloride (COCl)
C2H3OCl           
        acetyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Acetyl chloride
C2H3OCl           
        acetyl chlorider
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Acetyl chloride (Geo)
C6H5OCl           
        3-chlorophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
3-Chlorophenol
C6H5OCl           
        4-chlorophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
4-Chlorophenol
C7H5OCl           
        2-chlorobenzaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chlorobenzaldehyde
C7H5OCl           
        benzoyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Benzoyl chloride
NOCl              
        nitrosyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitrosyl chloride
NOCl              
        noclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
NOCl (Geo)
O2Cl              
        chlorine dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine dioxide
C2H3O2Cl          
        chloroacetic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chloroacetic acid
H6BC2O2Cl         
        dimethoxychloroborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dimethoxychloroborane
C7H5O2Cl          
        2-chlorobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2-Chlorobenzoic acid
C7H5O2Cl          
        3-chlorobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
3-Chlorobenzoic acid
C7H5O2Cl          
        4-chlorobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
4-Chlorobenzoic acid
NO2Cl             
        nitryl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Nitryl chloride
NO2Cl             
        no2clr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
NO2Cl (Geo)
O3Cl              
        o3cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
O3Cl
H2B3O3Cl          
        b3o3h2cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -313.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3H2Cl
O4Cl              
        o4cl(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -81.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
O4Cl(-)
HO4Cl             
        hclo4r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
HOClO3 (Geo)
HO4Cl             
        hoclo3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HOClO3
H20LiC8O4Cl       
        li(i)o4cl (cejqir) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4Cl (CEJQIR) (Geo)
H20LiC8O4Cl       
        li(i)o4cl (cejqir)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -264.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4Cl (CEJQIR)
H10LiO5Cl         
        li(+)(h2o)5.cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -366.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.Cl
H10LiO5Cl         
        li(+)(h2o)5.clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.Cl (Geo)
H20LiC8O8Cl       
        li(i)o6 (fivtek) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O6 (FIVTEK) (Geo)
H20LiC8O8Cl       
        li(i)o6 (fivtek)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -278.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)
FCl               
        chlorine fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. P. Anderson, G. Mamantov, W. E. Bull, F. A. Grimm, J. C. Carver, T. A. Carlson, Chem. Phys. Lett., 12, 137 (1971).
Chlorine fluoride
FCl               
        clfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine fluoride (Geo)
HFCl              
        hydrogen chloride fluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
Hydrogen chloride fluoride, anion
Li2FCl            
        lithium chloride fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lithium chloride fluoride
BeFCl             
        beryllium chloride fluoride
REF: <B>I.P.:</B>   13.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Beryllium chloride fluoride
CH2FCl            
        fluorochloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluorochloromethane
OFCl              
        ofcl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
OFCl
COFCl             
        carbonyl fluoride chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbonyl fluoride chloride
COFCl             
        coclfr
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Carbonyl chloride fluoride (Geo)
O2FCl             
        o2fcl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
O2FCl
O2FCl             
        fclo2(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
FClO2(-)
O3FCl             
        clo3fr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
ClO3F (Geo)
O3FCl             
        perchloryl fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Perchloryl fluoride
F2Cl              
        clf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
ClF2
BF2Cl             
        bclf2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
BClF2 (Geo)
BF2Cl             
        chlorodifluorborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chlorodifluorborane
HCF2Cl            
        chclf2r
REF: <B> REF: </B> S. S. Chen, A. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data 5, 571 (1975).
Chlorodifluoromethane (Geo)
HCF2Cl            
        difluorochloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   12.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Difluorochloromethane
NF2Cl             
        nclf2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
NClF2
F3Cl              
        chlorine trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine trifluoride
F3Cl              
        clf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine trifluoride (Geo)
CF3Cl             
        trifluorochloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluorochloromethane
C2F3Cl            
        chlorotrifluoroethene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chlorotrifluoroethene
F5Cl              
        chlorine pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine pentafluoride
F5Cl              
        clf5r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Chlorine pentafluoride (Geo)
C2F5Cl            
        chloropentafluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -266.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chloropentafluoroethane
C6F5Cl            
        chloropentafluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chloropentafluorobenzene
C9H4OF15Cl        
        1,1,2-trifluoro-2-chloroethyl dodecafluoroheptylether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -810.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptylether
C9H4OF15Cl        
        1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -810.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,2-Trifluoro-2-chloroethyl perfluoroheptylether
NeCl              
        neclr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Neon chloride anion (Geo)
NaCl              
        sodium chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  165.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Sodium chloride, cation
NaCl              
        naclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sodium chloride (Geo)
NaCl              
        sodium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    9.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium chloride
Na2Cl             
        disodium chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. B. Sannigrahi, P. K. Nandi, and P. v.R. Schleyer, (ab initio calc'n.) J. Am. Chem. Soc., 116, 7225 (1994).
Disodium chloride, cation
MgCl              
        magnesium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium chloride
MgCl              
        mgclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium chloride (Geo)
HMgCl             
        magnesium hydride chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium hydride chloride
FMgCl             
        magnesium chloride fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium chloride fluoride
FMgCl             
        mgclfr
REF: <B> REF: </B> P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).
Magnesium chloride fluoride (Geo)
AlCl              
        aluminum chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  206.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride, cation
AlCl              
        alclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride (Geo)
AlCl              
        aluminum chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride
OAlCl             
        aluminum chloride oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride oxide
FAlCl             
        aluminum chloride fluoride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride fluoride, cation
FAlCl             
        alclf
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
AlClF
F2AlCl            
        aluminum chloride difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -238.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum chloride difluoride
SiCl              
        siclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorosilylidyne (Geo)
SiCl              
        silicon chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Silicon chloride
H3SiCl            
        chlorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Chlorosilane
C2H7SiCl          
        chlorodimethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Chlorodimethylsilane
C3H9SiCl          
        chlorotrimethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Chlorotrimethylsilane
C3H9SiCl          
        sic3cl (guhhas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC3Cl (GUHHAS) (Geo)
C3H9SiCl          
        sic3cl (guhhas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -88.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC3Cl (GUHHAS)
F4SiCl            
        sif4cl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -465.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
SiF4Cl, anion
PCl               
        phosphorus chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus chloride
OPCl              
        phosphorus monoxide monochloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus monoxide monochloride
SCl               
        scl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SCl
CH3SCl            
        ch3scl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CH3SCl
CH3SCl            
        ch3sclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CH3SCl (Geo)
C6H5SCl           
        c6h5scl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
C6H5SCl
OSCl              
        socl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SOCl
HO3SCl            
        hoso2cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
HOSO2Cl
O2FSCl            
        so2clf
REF: <B>I.P.:</B>   12.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
SO2ClF
F5SCl             
        sf5cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SF5Cl
Cl2               
        chlorine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Element in its standard state.
Chlorine
Cl2               
        cl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chlorine (Geo)
HCl2              
        hydrogen dichloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hydrogen dichloride, anion
Li2Cl2            
        li2cl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lithium chloride dimer (Geo)
Li2Cl2            
        lithium chloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium chloride, dimer
BeCl2             
        becl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium dichloride (Geo)
BeCl2             
        beryllium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Beryllium dichloride
HBCl2             
        bhcl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BHCl2
HBCl2             
        bhcl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BHCl2 (Geo)
HBCl2             
        dichloroborane (1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dichloroborane (1)
CCl2              
        dichloromethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dichloromethylene
HCCl2             
        chcl2(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  212.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
CHCl2(+)
CH2Cl2            
        ch2cl2r
REF: <B> REF: </B> A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
Dichloromethane (Geo)
CH2Cl2            
        dichloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dichloromethane
H3BCCl2           
        methyldichloroborane
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methyldichloroborane
C2Cl2             
        dichloroacetylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dichloroacetylene
C2H2Cl2           
        1,1-dichloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,1-Dichloroethylene
C2H2Cl2           
        cis-dichloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
cis-Dichloroethylene
C2H2Cl2           
        cis-dichloroethylener
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
cis-Dichloroethylene (Geo)
C2H2Cl2           
        trans-1,2-dichloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
trans-1,2-Dichloroethylene
C2H2Cl2           
        trans-dichloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
trans-Dichloroethylene
C2H4Cl2           
        1,1-dichloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,1-Dichloroethane
C2H4Cl2           
        1,1-dichloroethaner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,1-Dichloroethane (Geo)
C2H4Cl2           
        trans-1,2-dichloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
trans-1,2-Dichloroethane
C2H4Cl2           
        trans-1,2-dichloroethaner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
trans-1,2-Dichloroethane (Geo)
C3H6Cl2           
        1,2-dichloropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
1,2-Dichloropropane
C6H4Cl2           
        1,2-dichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Dichlorobenzene
C6H4Cl2           
        1,3-dichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Dichlorobenzene
C6H4Cl2           
        1,4-dichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dichlorobenzene
H6BeC4N2Cl2       
        be(ii)cl2n2 (mecybc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)Cl2N2 (MECYBC) (Geo)
H6BeC4N2Cl2       
        be(ii)cl2n2 (mecybc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)Cl2N2 (MECYBC)
H22BeC8N2Cl2      
        be(ii)cl2n2 (valhas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)Cl2N2 (VALHAS) (Geo)
H22BeC8N2Cl2      
        be(ii)cl2n2 (valhas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -174.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)Cl2N2 (VALHAS)
OCl2              
        chlorine monoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chlorine monoxide
OCl2              
        cl2or
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cl2O (Geo)
COCl2             
        carbonyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbonyl chloride
COCl2             
        cocl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbonyl chloride (Geo)
H3BCOCl2          
        methoxydichloroborane
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methoxydichloroborane
H10BeC4OCl2       
        be(ii)cl2 (etbecl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)Cl2 (ETBECL) (Geo)
H10BeC4OCl2       
        be(ii)cl2 (etbecl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)Cl2 (ETBECL)
O2Cl2             
        cl2o2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Cl2O2
C2O2Cl2           
        oxalyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Oxalyl chloride
C2O2Cl2           
        oxalyl chlorider
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Oxalyl chloride (Geo)
H20BeC8O2Cl2      
        be(ii)cl2o2 (etbecl01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)Cl2O2 (ETBECL01) (Geo)
H20BeC8O2Cl2      
        be(ii)cl2o2 (etbecl01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -253.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)Cl2O2 (ETBECL01)
C3H5NO2Cl2        
        1,1-dichloro-1-nitro-propane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dichloro-1-nitro-propane
HB3O3Cl2          
        b3o3hcl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -353.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
B3O3HCl2
O7Cl2             
        chlorine heptoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Chlorine heptoxide
C2N4O8Cl2         
        1,1',2,2'-tetranitro-1,2-dichloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1',2,2'-Tetranitro-1,2-dichloroethane
C3H2N4O8Cl2       
        1,3-dichloro-1,1,3,3-tetranitropropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Dichloro-1,1,3,3-tetranitropropane
BFCl2             
        dichlorofluorborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -154.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dichlorofluorborane
HCFCl2            
        fluorodichloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluorodichloromethane
CF2Cl2            
        cf2cl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dichlorodifluoromethane (Geo)
CF2Cl2            
        difluorodichloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Difluorodichloromethane
C2F4Cl2           
        1,2-dichloro 1,1,2,2-tetrafluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Dichloro 1,1,2,2-tetrafluoroethane
Na2Cl2            
        na2cl2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Sodium chloride, dimer (Geo)
Na2Cl2            
        sodium chloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -135.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium chloride, dimer
MgCl2             
        magnesium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Magnesium dichloride
MgCl2             
        mgcl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Magnesium dichloride (Geo)
C8H20O6MgCl2      
        mg(ii)o4cl2 (cexwux10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O4Cl2 (CEXWUX10) (Geo)
C8H20O6MgCl2      
        mg(ii)o4cl2 (cexwux10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -481.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O4Cl2 (CEXWUX10)
C18H30O2Mg2Cl2    
        mg(ii)2(cp)2cl4o2 (lakleo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)2(Cp)2Cl4O2 (LAKLEO) (Geo)
C18H30O2Mg2Cl2    
        mg(ii)2(cp)2cl4o2 (lakleo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)2(Cp)2Cl4O2 (LAKLEO)
AlCl2             
        alcl2, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  115.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
AlCl2, cation
AlCl2             
        aluminum dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum dichloride
AlCl2             
        aluminum dichloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum dichloride, anion
FAlCl2            
        aluminum dichloride fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum dichloride fluoride
SiCl2             
        sicl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Dichlorosilylene (Geo)
SiCl2             
        silicon dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Silicon dichloride
H2SiCl2           
        dichlorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, F. G. Herring, A. Katrib, R. A. N. McLean, J. E. Drake, N. P. C. Westwood, Can. J. Chem., 49, 4033 (1971).
Dichlorosilane
CH4SiCl2          
        dichloromethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dichloromethylsilane
C2H6SiCl2         
        dichlorodimethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dichlorodimethylsilane
PCl2              
        phosphorus dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus dichloride
C2H5PCl2          
        pcl2(c2h5)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
PCl2(C2H5)
OPCl2             
        opcl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
OPCl2
CH3OPCl2          
        methylphosphonic dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Methylphosphonic dichloride
CH3OPCl2          
        methylphosphonodichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. C. Penski, E. S. Domalski, CRDEC-TR-87063, (1987).
Methylphosphonodichloride
C2H5OPCl2         
        ethylphosphonic dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Ethylphosphonic dichloride
SCl2              
        scl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Sulfur dichloride (Geo)
SCl2              
        sulfur dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfur dichloride
OSCl2             
        oscl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Thionyl chloride (Geo)
OSCl2             
        thionyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Thionyl chloride
O2SCl2            
        so2cl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Sulfuryl chloride (Geo)
O2SCl2            
        sulfuryl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sulfuryl chloride
CH3OPSCl2         
        ch3opscl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
O-Methyldichlorothiophosphate (Geo)
CH3OPSCl2         
        ch3spocl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
S-Methyldichlorothiophosphate (Geo)
S2Cl2             
        clsscl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
ClSSCl
S2Cl2             
        s2cl2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
ClSSCl (Geo)
Cl3               
        cl3(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Cl3(-)
Li3Cl3            
        li3cl3r
REF: <B> REF: </B> Hydrogen bonded system Hydrogen bond energies are "guestimates".
Lithium chloride, trimer (guessed) (Geo)
Li3Cl3            
        lithium chloride, trimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -227.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lithium chloride, trimer
BCl3              
        bcl3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Boron trichloride (Geo)
BCl3              
        boron trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>I.P.:</B>   11.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Boron trichloride
CCl3              
        trichloromethyl
REF: <B>I.P.:</B>    8.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trichloromethyl
HCCl3             
        chcl3r
REF: <B> REF: </B> A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
Chloroform (Geo)
HCCl3             
        chloroform
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
REF: <B>I.P.:</B>   11.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Chloroform
HC2Cl3            
        trichloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trichloroethylene
C2H3Cl3           
        1,1,1-trichloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
1,1,1-Trichloroethane
C2H3Cl3           
        1,2,2-trichloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,2-Trichloroethane
C6H3Cl3           
        1,2,3-trichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3-Trichlorobenzene
C6H3Cl3           
        1,2,4-trichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,4-Trichlorobenzene
C6H3Cl3           
        1,3,5-trichlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trichlorobenzene
H7BeC2NCl3        
        be(ii)cl3n(-) (fasqum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)Cl3N(-) (FASQUM) (Geo)
H7BeC2NCl3        
        be(ii)cl3n(-) (fasqum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)Cl3N(-) (FASQUM)
H3B3N3Cl3         
        b3n3cl3h3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. Siegbahn, D. A. Allison, J. H. Allison, Handbook of Spectroscopy, W. J. Robinson, Ed.,CRC Press, Cleveland, Oh, (1974).
B3N3Cl3H3
HC2OCl3           
        trichloroacetaldehyde
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Trichloroacetaldehyde
B3O3Cl3           
        b3o3cl3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -390.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B3O3Cl3
CFCl3             
        ccl3fr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trichlorofluoromethane (Geo)
CFCl3             
        fluorotrichloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Fluorotrichloromethane
C2F3Cl3           
        1,1',2-trichloro-1,2,2'-trifluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1',2-Trichloro-1,2,2'-trifluoroethane
AlCl3             
        alcl3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum trichloride (Geo)
AlCl3             
        aluminum trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Aluminum trichloride
C3H9NAlCl3        
        al(iii)cl3n (cmamal01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)Cl3N (CMAMAL01) (Geo)
C3H9NAlCl3        
        al(iii)cl3n (cmamal01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)Cl3N (CMAMAL01)
C3H9NAlCl3        
        alcl3nme3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Trimethyamine-Aluminum trichloride (Geo)
SiCl3             
        trichlorosilyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, Acc. Chem. Res., 14, 246 (1981)
Trichlorosilyl
HSiCl3            
        trichlorosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
Trichlorosilane
CH3SiCl3          
        simecl3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trichloromethylsilane (Geo)
CH3SiCl3          
        trichloromethylsilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Trichloromethylsilane
PCl3              
        phosphorus trichloride (+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  161.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus trichloride (+)
PCl3              
        pcl3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus trichloride (Geo)
PCl3              
        phosphorus trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus trichloride
OPCl3             
        phosphorus oxychloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus oxychloride
OPCl3             
        pocl3r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus oxychloride (Geo)
SCl3              
        sulfur trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur trichloride
OSCl3             
        socl3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SOCl3
PSCl3             
        phosphorus thiochloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus thiochloride
PSCl3             
        pscl3r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Thiophosphoryl chloride (Geo)
B2Cl4             
        b2cl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
B2Cl4
B2Cl4             
        b2cl4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
B2Cl4 (Geo)
B4Cl4             
        b4cl4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
B4Cl4 (Geo)
CCl4              
        carbon tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Carbon tetrachloride
CCl4              
        ccl4r
REF: <B> REF: </B> A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).
Carbon tetrachloride (Geo)
C2Cl4             
        c2cl4r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Tetrachloroethylene (Geo)
C2Cl4             
        tetrachloroethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tetrachloroethylene
C2H2Cl4           
        1,1,2,2-tetrachloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,2,2-Tetrachloroethane
C2H2Cl4           
        1,2,2,2-tetrachloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,2,2-Tetrachloroethane
C6H2Cl4           
        1,2,3,4-tetrachlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,4-Tetrachlorobenzene
C6H2Cl4           
        1,2,3,5-tetrachlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,3,5-Tetrachlorobenzene
C6H2Cl4           
        1,2,4,5-tetrachlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2,4,5-Tetrachlorobenzene
C2O2Cl4           
        trichloroacetyl chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trichloroacetyl chloride
C6O2Cl4           
        2,3,5,6-tetrachloro-1,4-benzoquinone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2,3,5,6-Tetrachloro-1,4-benzoquinone
C6O2Cl4           
        2,3,5,6-tetrachloro-1,4-benzoquinoner
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
2,3,5,6-Tetrachloro-1,4-benzoquinone (Geo)
MgCl4             
        mg(ii)cl4(2-) (dupcog) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)Cl4(2-) (DUPCOG) (Geo)
MgCl4             
        mg(ii)cl4(2-) (dupcog)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -234.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)Cl4(2-) (DUPCOG)
Mg2Cl4            
        magnesium dichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -228.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium dichloride, dimer
AlCl4             
        al(iii)cl4(-) (calzuk) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)Cl4(-) (CALZUK) (Geo)
AlCl4             
        al(iii)cl4(-) (calzuk)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -275.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)Cl4(-) (CALZUK)
LiAlCl4           
        lialcl4
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
LiAlCl4
C2H6Al2Cl4        
        al(iii)ccl3 (malcld) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)CCl3 (MALCLD) (Geo)
C2H6Al2Cl4        
        al(iii)ccl3 (malcld)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)CCl3 (MALCLD)
C4H12N2Al2Cl4     
        al(iii)cl2n2 (madalc10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)Cl2N2 (MADALC10) (Geo)
C4H12N2Al2Cl4     
        al(iii)cl2n2 (madalc10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -281.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)Cl2N2 (MADALC10)
SiCl4             
        sicl4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon tetrachloride (Geo)
SiCl4             
        silicon tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).
Silicon tetrachloride
C10H10N2SiCl4     
        sicl4n2 (jepcow) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiCl4N2 (JEPCOW) (Geo)
C10H10N2SiCl4     
        sicl4n2 (jepcow)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiCl4N2 (JEPCOW)
CH5NSi2Cl4        
        si2cl6h2n (gilqex) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Si2Cl6H2N (GILQEX) (Geo)
CH5NSi2Cl4        
        si2cl6h2n (gilqex)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Si2Cl6H2N (GILQEX)
PCl4              
        phosphorus tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus tetrachloride
SCl4              
        sulfur tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur tetrachloride
OSCl4             
        socl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
SOCl4
HC2Cl5            
        pentachloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Pentachloroethane
HC6Cl5            
        pentachlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentachlorobenzene
HC6OCl5           
        pentachlorophenol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Pentachlorophenol
SiCl5             
        silicon pentachloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).
Silicon pentachloride, anion
PCl5              
        pcl5r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Phosphorus pentachloride (Geo)
PCl5              
        phosphorus pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus pentachloride
SCl5              
        sulfur pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Sulfur pentachloride
Be2Cl6            
        be(ii)2cl6(2-) (equnuz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)2Cl6(2-) (EQUNUZ) (Geo)
Be2Cl6            
        be(ii)2cl6(2-) (equnuz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -357.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)2Cl6(2-) (EQUNUZ)
C2Cl6             
        c2cl6r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Hexachloroethane (Geo)
C2Cl6             
        hexachloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hexachloroethane
C6Cl6             
        c6cl6r
REF: <B> REF: </B> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Hexachlorobenzene (Geo)
C6Cl6             
        hexachlorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Hexachlorobenzene
C6H6Cl6           
        gamma hexachlorocyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
gamma Hexachlorocyclohexane
Al2Cl6            
        al2cl6r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Al2Cl6 (Geo)
Al2Cl6            
        aluminum trichloride dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -309.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum trichloride dimer
Si2Cl6            
        hexachlorodisilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -243.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Potzinger, A. Ritter, J. Krause, Z. Naturforsch., Teil A, 30, 347, (1975).
Hexachlorodisilane
N3P3Cl6           
        hexachloro-1,3,5,2,4,6-triazatriphosphorine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
Hexachloro-1,3,5,2,4,6-triazatriphosphorine
SCl6              
        scl6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Sulfur hexachloride (Geo)
SCl6              
        sulfur hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)
Sulfur hexachloride
C2Si2Cl8          
        si2cl6c2 (fazkum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Si2Cl6C2 (FAZKUM) (Geo)
C2Si2Cl8          
        si2cl6c2 (fazkum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -222.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Si2Cl6C2 (FAZKUM)
Ar                
        argon, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Argon, atom
LiAr              
        arlir
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Argon lithium cation (Geo)
FAr               
        arfr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Argon fluoride anion (Geo)
K                 
        potassium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  121.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium, cation
K                 
        potassium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Potassium, atom
HK                
        khr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Potassium hydride (Geo)
HK                
        potassium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium hydride
HeK               
        hekr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium potassium cation (Geo)
CH3K              
        kch3r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Potassium methyl (Geo)
C5H5K             
        K(Cp)r
REF: <B> REF: </B> 6-31G(d) basis set using the B3LYP Density Functional
Potassium cyclopentadienide (Geo)
CNK               
        potassium cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium cyanide
HOK               
        kohr
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium hydroxide (Geo)
HOK               
        potassium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Potassium hydroxide
H3O2K             
        koh.h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KOH.H2O
H3O2K             
        koh.h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KOH.H2O (Geo)
H3O2K             
        koh.h2orr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KOH.H2O (for K -- OH2) (Geo)
H4O2K             
        k(+)(h2o)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)2
H4O2K             
        k(+)(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)2 (Geo)
BO2K              
        kbo2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
KBO2
BO2K              
        kbo2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
KBO2 (Geo)
H5O3K             
        koh.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -156.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KOH.2H2O
H5O3K             
        koh.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KOH.2H2O (Geo)
H6O3K             
        k(+)(h2o)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)3
H6O3K             
        k(+)(h2o)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)3 (Geo)
H8O4K             
        k(+)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)4
H8O4K             
        k(+)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)4 (Geo)
H10O5K            
        k(+)(h2o)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -198.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5
H10O5K            
        k(+)(h2o)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5 (Geo)
CH5O5K            
        khco3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -296.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KHCO3.2H2O
CH5O5K            
        khco3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KHCO3.2H2O (Geo)
H4NO5K            
        kno3.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -199.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KNO3.2H2O
H4NO5K            
        kno3.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KNO3.2H2O (Geo)
H11O6K            
        k(+)(h2o)5.oh r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.OH (Geo)
H11O6K            
        k(+)(h2o)5.oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -370.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.OH
H12O6K            
        k(i)(h2o)6(+) (gugnur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -256.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)(H2O)6(+) (GUGNUR)
C12H24O6K         
        K(+)-18-crown-6_(KEGXID)r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(+)-18-crown-6 (KEGXID) (Geo)
C12H24O6K         
        K(I)O6(+) (AQEPIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O6(+) (AQEPIV) (Geo)
C12H24O6K         
        K(I)O6(+) (AQEPIV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -187.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O6(+) (AQEPIV)
C16H28NO6K        
        k(i)o6n (yakwox) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O6N (YAKWOX) (Geo)
C16H28NO6K        
        k(i)o6n (yakwox)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -240.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O6N (YAKWOX)
C18H36N2O6K       
        k(i)o6n2(+) (gazgix) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O6N2(+) (GAZGIX) (Geo)
C18H36N2O6K       
        k(i)o6n2(+) (gazgix)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O6N2(+) (GAZGIX)
C20H31O7K         
        k(i)o7 (legxok) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O7 (LEGXOK) (Geo)
C20H31O7K         
        k(i)o7 (legxok)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O7 (LEGXOK)
C40H64O12K        
        Nonactin-potassium (NONKCS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nonactin-potassium thiocyanate (NONKCS) (Geo)
FK                
        kfr
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium fluoride (Geo)
FK                
        potassium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    8.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium fluoride
H10O5FK           
        k(+)(h2o)5.f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -397.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.F
BeF3K             
        potassium trifluoroberyllate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -331.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Potassium trifluoroberyllate
BF4K              
        kbf4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KBF4 (Geo)
NeK               
        nelir
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Neon potassium cation (Geo)
F4AlK             
        kalf4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
KAlF4 (Geo)
HO4SK             
        KHSO4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -208.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KHSO4 (corrected for PW91D error in H2SO4)
C17H32N3O5SK      
        k(i)o5n3 (poztck) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O5N3 (POZTCK) (Geo)
C17H32N3O5SK      
        k(i)o5n3 (poztck)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -201.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O5N3 (POZTCK)
H5O6SK            
        khso4.2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -331.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KHSO4.2H2O (corrected for PW91D error in H2SO4)
H5O6SK            
        khso4.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
KHSO4.2H2O (Geo)
C16H33O6SK        
        k(i)o6s (ruxvah) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O6S (RUXVAH) (Geo)
C16H33O6SK        
        k(i)o6s (ruxvah)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -299.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O6S (RUXVAH)
ClK               
        kclr
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium chloride (Geo)
ClK               
        potassium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Potassium chloride
H10O5ClK          
        k(+)(h2o)5.cl r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.Cl (Geo)
H10O5ClK          
        k(+)(h2o)5.cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -361.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.Cl
ArK               
        arkr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Argon potassium cation (Geo)
K2                
        k2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Potassium, dimer (Geo)
K2                
        potassium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Potassium, dimer
OK2               
        k2or
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
K2O (Geo)
F2K2              
        k2f2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium fluoride, dimer (Geo)
F2K2              
        potassium fluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -206.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium fluoride, dimer
SK2               
        k2sr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Potassium sulfide (Geo)
SK2               
        potassium sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Potassium sulfide
O4SK2             
        potassium sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -261.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Potassium sulfate
Cl2K2             
        k2cl2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium chloride, dimer (Geo)
Cl2K2             
        potassium chloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium chloride, dimer
Ca                
        calcium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  460.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Calcium, dication
Ca                
        calcium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  185.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Calcium, cation
Ca                
        calcium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Calcium, atom
HCa               
        cahr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Calcium hydride (CaH) (Geo)
HCa               
        calcium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Calcium hydride
H2NCa             
        canh2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Calcium monoamide (Geo)
C2N2Ca            
        cac2n2r
REF: <B> REF: </B> J. Kapp and P. v. R. Schleyer, Inorg. Chem., 35, 2247 (1996).
Calcium cyanide (Geo)
C2N2Ca            
        can2c2r
REF: <B> REF: </B> J. Kapp and P. v. R. Schleyer, Inorg. Chem., 35, 2247 (1996).
Calcium isocyanide (Geo)
H18N6Ca           
        ca(ii)n6(2+) (qakgal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)N6(2+) (QAKGAL) (Geo)
C6H24N6Ca         
        ca(ii)(en)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  204.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Calcium trisethylenediamine
C6H24N6Ca         
        ca(ii)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Calcium trisethylenediamine (Geo)
OCa               
        calcium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Calcium oxide
OCa               
        caor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Calcium oxide (Geo)
HOCa              
        calcium monohydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Calcium monohydroxide
HOCa              
        caohr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Calcium monohydroxide (Geo)
H2O2Ca            
        calcium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Calcium hydroxide
H2O2Ca            
        cao2h2r
REF: <B> REF: </B> A. Schulz, B. J. Smith, L. Radom, J. Phys. Chem., 103, 7522 (1999).
Calcium hydroxide (Geo)
C16H22O2Ca        
        ca(ii)(cp)2o2 (teyyif) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)(Cp)2O2 (TEYYIF) (Geo)
C16H22O2Ca        
        ca(ii)(cp)2o2 (teyyif)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)(Cp)2O2 (TEYYIF)
C16H24O2Ca        
        ca(ii)(cp)2o2 (sehpea) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)(Cp)2O2 (SEHPEA) (Geo)
C16H24O2Ca        
        ca(ii)(cp)2o2 (sehpea)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)(Cp)2O2 (SEHPEA)
C8H10O4Ca         
        ca(ii)o2 (tasfoi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O2 (TASFOI) (Geo)
C8H10O4Ca         
        ca(ii)o2 (tasfoi)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -253.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)O2 (TASFOI)
H10O6Ca           
        ca(++)(h2o)4.(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -403.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(OH)2.(H2O)4
H10O6Ca           
        ca(++)(h2o)4.(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(OH)2.(H2O)4 (Geo)
H11O6Ca           
        ca(++)(h2o)5.oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -279.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.OH
H11O6Ca           
        ca(++)(h2o)5.ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.OH (Geo)
H12O6Ca           
        ca(ii)(h2o)6(2+) (bihniq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)(H2O)6(2+) (BIHNIQ) (Geo)
H12O6Ca           
        ca(ii)(h2o)6(2+) (bihniq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)(H2O)6(2+) (BIHNIQ)
C10H18O6Ca        
        ca(ii)o6 (boltif) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O6 (BOLTIF) (Geo)
C10H18O6Ca        
        ca(ii)o6 (boltif)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -403.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)O6 (BOLTIF)
C18H38N2O7Ca      
        ca(ii)o7n2(2+) (cacrpb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O7N2(2+) (CACRPB) (Geo)
C10H12N2O8Ca      
        calcium(ii) edta r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(Edta) (Geo)
C10H12N2O8Ca      
        calcium(ii) edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -479.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(Edta)
C10H14N4O8Ca      
        ca(ii)o6n2 (linyai) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O6N2 (LINYAI) (Geo)
C10H14N4O8Ca      
        ca(ii)o6n2 (linyai)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -412.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)O6N2 (LINYAI)
C4H12N2O10Ca      
        ca(ii)o8 (gebpae) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O8 (GEBPAE) (Geo)
C4H12N2O10Ca      
        ca(ii)o8 (gebpae)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -611.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)O8 (GEBPAE)
C6H3O12Ca         
        calcium hydrogen trisoxalate r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Calcium hydrogen trisoxalate (Geo)
C6H3O12Ca         
        calcium hydrogen trisoxalate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -697.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Calcium hydrogen trisoxalate
C40H64O12Ca       
        Nonactin-calcium (CAXHEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nonactin-calcium (CAXHEO) (Geo)
C16H32N2O12Ca     
        ca(ii)o10 (dujjoh) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O10 (DUJJOH) (Geo)
C16H32N2O12Ca     
        ca(ii)o10 (dujjoh)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -477.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)O10 (DUJJOH)
C10H20O14Ca       
        ca(ii)o8 (caarab) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)O8 (CAARAB) (Geo)
FCa               
        cafr
REF: <B> REF: </B> M. Dulick, P. F. Bernath, R. W. Field, J. Chem. Phys., 82, 5023 (1985).
Calcium monofluoride (Geo)
FCa               
        calcium monofluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).
Calcium monofluoride
H10O5FCa          
        ca(++)(h2o)5.f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -306.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.F
H10O5FCa          
        ca(++)(h2o)5.fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.F (Geo)
F2Ca              
        caf2r
REF: <B> REF: </B> J.-P. Blaudeau, M. P. McGrath, L. A. Curtis, and L. Radom, J. Chem. Phys., 107, 5016 (1997).
Calcium difluoride (Geo)
F2Ca              
        calcium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Calcium difluoride
SCa               
        calcium sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Calcium sulfide
SCa               
        casr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Calcium sulfide (Geo)
H4O6SCa           
        caso4.2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CaSO4.(H2O)2 (Geo)
H4S2Ca            
        ca(++).2(h2s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  386.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2S)2
H4S2Ca            
        ca(++).2(h2s)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2S)2 (Geo)
C22H18N6OS2Ca     
        ca(ii)n6o (bukzuc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)N6O (BUKZUC) (Geo)
C22H18N6OS2Ca     
        ca(ii)n6o (bukzuc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)N6O (BUKZUC)
ClCa              
        caclr
REF: <B> REF: </B> K. Moller, H.-U. Schutze-Pahlmann, J. Hoeft, T. Torring, Chem. Phys., 68, 399 (1982).
Calcium monochloride (Geo)
ClCa              
        calcium monochloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).
Calcium monochloride
HOClCa            
        calcium hydroxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Calcium hydroxide fluoride
H10O5ClCa         
        ca(++)(h2o)5.cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -264.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.Cl
H10O5ClCa         
        ca(++)(h2o)5.clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.Cl (Geo)
Cl2Ca             
        cacl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Calcium dichloride (Geo)
Cl2Ca             
        calcium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Calcium dichloride
H4O2Cl4Ca         
        ca(ii)cl4o2(2-) (dilxol) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)Cl4O2(2-) (DILXOL) (Geo)
H4O2Cl4Ca         
        ca(ii)cl4o2(2-) (dilxol)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -377.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)Cl4O2(2-) (DILXOL)
C12H28O14Cl2Ca2   
        ca(ii)2o12cl2(2+) (nadqep) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)2O12Cl2(2+) (NADQEP) (Geo)
C12H28O14Cl2Ca2   
        ca(ii)2o12cl2(2+) (nadqep)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -571.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)2O12Cl2(2+) (NADQEP)
Sc                
        scandium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  258.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Scandium, cation
Sc                
        scandium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   90.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Scandium, atom
Sc                
        scandium, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Scandium, anion
C3H9Sc            
        sc(me)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl scandium (Geo)
C10H10Sc          
        bicyclopentadienyl scandium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bicyclopentadienyl scandium
C11H13Sc          
        Sc(III)Cp2Me (FEDSUC a)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)Cp2Me (FEDSUC a)
C12H15Sc          
        Sc(III)C11 (BEBRUW a)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)C11 (BEBRUW a)
C15H15Sc          
        sc(cp)3_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tricyclopentadienyl scandium (Geo)
C15H15Sc          
        tricyclopentadienyl scandium(iii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tricyclopentadienyl Scandium(III)
C21H33Sc          
        Sc(III)Cp2Me (FEDSUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)Cp2Me (FEDSUC) (Geo)
C25H41Sc          
        Sc(III)C11 (BEBRUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)C11 (BEBRUW) (Geo)
C4N4Sc            
        scandium(ii) tetracyanide 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Scandium(II) tetracyanide 2E
C21H15N4Sc        
        Sc(III)N4C (LAXCES a)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)N4C (LAXCES a)
C37H47N4Sc        
        Sc(III)N4C (LAXCES) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)N4C (LAXCES) (Geo)
C41H49N4Sc        
        Sc(III)N4Cp (SIMFAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)N4Cp (SIMFAV) (Geo)
H18N6Sc           
        sc(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  196.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(II)(NH3)6
H18N6Sc           
        sc(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(II)(NH3)6 (Geo)
C6N6Sc            
        sc(iii)(cn)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  203.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -3.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)(CN)6
C6N6Sc            
        sc(iii)(cn)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)(CN)6 (Geo)
C6N6Sc            
        sc(ii)(cn)6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Sc(II)(CN)6 2T2g
OSc               
        scandium monoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Scandium monoxide
OSc               
        scor
REF: <B> REF: </B> S. P. Walsh and C. W. Bauschlicher, J. Chem. Phys.,79, 3590 (1983).
Scandium monoxide (Geo)
H12O6Sc           
        sc(iii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)(H2O)6 (Geo)
H12O6Sc           
        sc(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(II)(H2O)6
H12O6Sc           
        sc(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(II)(H2O)6 (Geo)
C15H21O6Sc        
        Sc(III)(Acac)3 (ACACSC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)(Acac)3 (ACACSC) (Geo)
C15H21O6Sc        
        Sc(III)(Acac)3 (ACACSC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -427.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)(Acac)3 (ACACSC)
C28H21O8Sc        
        Sc(III)O6 (HTROPS01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O6 (HTROPS01) (Geo)
C28H21O8Sc        
        Sc(III)O6 (HTROPS01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -322.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O6 (HTROPS01)
C4H12N8O8Sc       
        Sc(III)O4N4(-) (HYZCSC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O4N4(-) (HYZCSC) (Geo)
H18O9Sc           
        Sc(III)O9(3+) (NINMIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O6(3+) (NINMIG) (Geo)
H18O9Sc           
        Sc(III)O9(3+) (NINMIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O6(3+) (NINMIG)
C15H11N6O9Sc      
        Sc(III)O6N3 (DITFOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O6N3 (DITFOB) (Geo)
C15H11N6O9Sc      
        Sc(III)O6N3 (DITFOB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O6N3 (DITFOB)
C10H16N2O10Sc     
        Sc(III)(EDTA)(-) (BEQNEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)(EDTA)(-) (BEQNEQ) (Geo)
H4N3O11Sc         
        Sc(III)O8 (SEZFOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O8 (SEZFOS) (Geo)
H4N3O11Sc         
        Sc(III)O8 (SEZFOS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -382.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O8 (SEZFOS)
H6N3O12Sc         
        Sc(III)O9 (JAKVOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O9 (JAKVOG) (Geo)
H6N3O12Sc         
        Sc(III)O9 (JAKVOG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -438.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O9 (JAKVOG)
C12H12N6O18Sc     
        Sc(III)O6(+) (YECNEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O6(+) (YECNEZ) (Geo)
FSc               
        scandium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Scandium fluoride
FSc               
        scandium(i) fluoride
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) fluoride
FSc               
        scfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) fluoride (Geo)
OFSc              
        scandium(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide fluoride
OFSc              
        scofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide fluoride (Geo)
F3Sc              
        scandium trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -304.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium trifluoride
F3Sc              
        scf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) trifluoride (Geo)
F4Sc              
        scandium(iii) tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -473.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Scandium(III) tetrafluoride
F4Sc              
        scandium(ii) tetrafluoride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Scandium(II) tetrafluoride 2E
F6Sc              
        scandium(ii) hexafluoride 2A1g
REF: For electronic state 1,2,A1G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> No reference available, but data are consistent with other data.
Scandium(II) hexafluoride
F6Sc              
        scandium(ii) hexafluoride
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Scandium(II) hexafluoride 2T2g
C2H7SSc           
        sc(me)2shr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl scandium(III) thiol (Geo)
C6N6S6Sc          
        Sc(III)N6(3-) (BUQMOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)N6(3-) (BUQMOP) (Geo)
C6N6S6Sc          
        Sc(III)N6(3-) (BUQMOP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)N6(3-) (BUQMOP)
ClSc              
        scandium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) chloride
ClSc              
        scclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) chloride (Geo)
OClSc             
        scandium(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide chloride
OClSc             
        scoclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide chloride (Geo)
C12H23NO5ClSc     
        Sc(III)ClO5N(2+) (TUVXOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)ClO5N(2+) (TUVXOX) (Geo)
C12H23NO5ClSc     
        Sc(III)ClO5N(2+) (TUVXOX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)ClO5N(2+) (TUVXOX)
C10H20O5Cl2Sc     
        Sc(III)O5Cl2(+) (WATJAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O5Cl2(+) (WATJAC) (Geo)
C10H20O5Cl2Sc     
        Sc(III)O5Cl2(+) (WATJAC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -254.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O5Cl2(+) (WATJAC)
Cl3Sc             
        scandium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium trichloride
Cl3Sc             
        sccl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) trichloride (Geo)
C9H21N3Cl3Sc      
        Sc(III)N3Cl3 (NEZWEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)N3Cl3 (NEZWEU) (Geo)
C9H21N3Cl3Sc      
        Sc(III)N3Cl3 (NEZWEU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)N3Cl3 (NEZWEU)
C6H13NO2Cl3Sc     
        Sc(III)NCl3O2 (CORLAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)NCl3O2 (CORLAW) (Geo)
C6H13NO2Cl3Sc     
        Sc(III)NCl3O2 (CORLAW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -277.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)NCl3O2 (CORLAW)
H6O3Cl3Sc         
        Sc(III)Cl3O3 (TUVYAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)Cl3O3 (TUVYAK) (Geo)
H6O3Cl3Sc         
        Sc(III)Cl3O3 (TUVYAK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -375.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)Cl3O3 (TUVYAK)
C6H14O3Cl3Sc      
        Sc(III)O3Cl3 (CORNIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)O3Cl3 (CORNIG) (Geo)
C6H14O3Cl3Sc      
        Sc(III)O3Cl3 (CORNIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -336.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)O3Cl3 (CORNIG)
Cl4Sc             
        scandium(ii) tetrachloride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Scandium(II) tetrachloride 2E
Sc2               
        sc2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium, dimer (Geo)
Sc2               
        scandium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  144.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium, dimer
C22H20Sc2         
        Sc(III)2Cp4C2 (SIZNIY_a)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)2Cp4C2 (SIZNIY_a)
C42H60Sc2         
        Sc(III)2Cp4C2 (SIZNIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)2Cp4C2 (SIZNIY) (Geo)
H10N4O18Sc2       
        Sc(III)2O14 (TUVYEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)2O14 (TUVYEO) (Geo)
F4Sc2             
        sc2f4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -373.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc2F4
F4Sc2             
        sc2f4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc2F4 (Geo)
C20H20Cl2Sc2      
        Sc(III)2Cp4Cl2 (DCCPSC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)2Cp4Cl2 (DCCPSC) (Geo)
C30H30F3Sc3       
        Sc(III)3Cp6F3 (DOFGAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sc(III)3Cp6F3 (DOFGAG) (Geo)
C30H30F3Sc3       
        Sc(III)3Cp6F3 (DOFGAG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -365.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sc(III)3Cp6F3 (DOFGAG)
Ti                
        titanium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  268.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium, cation
Ti                
        titanium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  112.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium, atom
H4Ti              
        tih4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TiH4
H4Ti              
        tih4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TiH4 (Geo)
C10H10Ti          
        ti(c5h5)2 d5d
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ti(C5H5)2 D5d
C12H16Ti          
        bicyclopentadienyl dimethyl titanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dimethyl titanium
C20H16Ti          
        Ti(IV)C14 (LIKRAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)C14 (LIKRAY) (Geo)
C20H16Ti          
        Ti(IV)C14 (LIKRAY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)C14
C20H44Ti          
        Titanium (neo-C5H11)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Titanium (neo-C5H11)4
C22H20Ti          
        bicyclopentadienyl biphenyl titanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl biphenyl titanium
C24H24Ti          
        Ti(Cp)2(CH2C6H5)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(CH2C6H5)2
C24H24Ti          
        Ti(Cp)2(m-Tol)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(m-Tol)2
C24H24Ti          
        Ti(Cp)2(p-Tol)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(p-Tol)2
C24H38Ti          
        Ti(IV)C13 (KORFIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)C13 (KORFIG) (Geo)
C28H28Ti          
        tetrabenzyl titanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  111.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrabenzyl titanium
C28H28Ti          
        Ti(CH2C6H5)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  111.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(CH2C6H5)4
H8N4Ti            
        ti(nh2)4r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
Ti(NH2)4 (Geo)
C4H16N4Ti         
        ti(nhme)4r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Ti(NHMe)4 (Geo)
C16H40N4Ti        
        titanium tetra(diethylamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetra(diethylamine)
H18N6Ti           
        ti(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  251.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(II)(NH3)6
H18N6Ti           
        ti(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(II)(NH3)6 (Geo)
C6N6Ti            
        ti(iii)(cn)6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Ti(III)(CN)6 2T2g
OTi               
        titanium monoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium monoxide
O2Ti              
        titanium dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium dioxide
C22H20O2Ti        
        Ti(Cp)2(OC6H5)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(OC6H5)2
C24H24O2Ti        
        Ti(Cp)2(2-MeC6H4O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(2-MeC6H4O)2
C24H24O2Ti        
        Ti(Cp)2(3-MeC6H4O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(3-MeC6H4O)2
C24H24O2Ti        
        Ti(Cp)2(4-MeC6H4O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(4-MeC6H4O)2
C24H24O2Ti        
        Ti(Cp)2(4-MeOC6H4)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(4-MeOC6H4)2
C12H28O4Ti        
        titanium tetraisopropoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -360.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetraisopropoxide
C12H28O4Ti        
        titanium tetrapropoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -355.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetrapropoxide
C16H36O4Ti        
        ti(o-s-c4h9)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -382.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ti(O-s-C4H9)4
C16H36O4Ti        
        ti(o-t-butyl)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -395.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ti(O-t-butyl)4
C16H36O4Ti        
        titanium tetra-n-butoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -377.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetra-n-butoxide
C20H44O4Ti        
        Ti(O-n-C5H11)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -397.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(O-n-C5H11)4
C20H44O4Ti        
        Ti(O-neo-C5H11)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -436.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(O-neo-C5H11)4
C24H20O4Ti        
        Ti(Cp)2(O(CO)C6H5)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -162.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(O(CO)C6H5)2
H12O6Ti           
        ti(iii)(h2o)6
REF: For electronic state 1,2,TG 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. K. Joergensen, "Absorption Spectra and Chemical Bonding in Complexes", Pergamon Press, London, 1962.
d1 [Ti(III)(H2O)6]3+ 2Tg
H12O6Ti           
        ti(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(II)(H2O)6
H12O6Ti           
        ti(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(II)(H2O)6 (Geo)
FTi               
        tif
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiF
FTi               
        tifr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) fluoride (Geo)
FTi               
        titanium(i) fluoride
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) fluoride
OFTi              
        tifo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiFO
F2Ti              
        titanium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -164.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium difluoride
OF2Ti             
        tiof2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -221.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiOF2
OF2Ti             
        tiof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide difluoride (Geo)
OF2Ti             
        titanium(iv) oxide difluoride
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide difluoride
H8O4F2Ti          
        Ti(III)F2(H2O)4(+) (SIXXAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)F2(H2O)4 (+) (SIXXAY) (Geo)
H8O4F2Ti          
        Ti(III)F2(H2O)4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -295.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(III)F2(H2O)4(+) (SIXXAY)
F3Ti              
        titanium trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium trifluoride
F4Ti              
        tif4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
TiF4 (Geo)
F4Ti              
        titanium tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -370.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetrafluoride
F4Ti              
        titanium tetrafluoride anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -426.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetrafluoride anion
F4Ti              
        titanium(iii) tetrafluoride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Titanium(III) tetrafluoride 2E
F5Ti              
        titanium pentafluoride anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -515.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium pentafluoride anion
F6Ti              
        Ti(IV)F6(2-) (KOYXOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)F6(2-) (KOYXOL) (Geo)
F6Ti              
        Ti(IV)F6(2-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -540.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)F6(2-)
F6Ti              
        ti_f6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Titanium(IV) hexafluoride (Geo)
F6Ti              
        ti(iii)f6
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. K. Joergensen, "Absorption Spectra and Chemical Bonding in Complexes", Pergamon Press, London, 1962.
d1 [Ti(III)F6]3- 2T2g
F6Ti              
        ti(ii)f6
REF: For electronic state 1,3,T1G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. K. Joergensen, "Absorption Spectra and Chemical Bonding in Complexes", Pergamon Press, London, 1962.
d2 [Ti(II)F6]4- 3T1g
C24H18F6Ti        
        Ti(Cp)2(4-CF3C6H4)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -246.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(4-CF3C6H4)2
C14H10O4F6Ti      
        bicyclopentadienyl titanium di(trifluoroacetate)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -512.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl titanium di(trifluoroacetate)
C16H44Si4Ti       
        ((Me)3SiCH2)4Ti
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
((Me)3SiCH2)4Ti
C16H44N4Si4Ti     
        Ti(IV)N4 (VIRLAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)N4 (VIRLAJ) (Geo)
C14H20S2Ti        
        bicyclopentadienyl dithioethyl titanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dithioethyl titanium
C16H24S2Ti        
        bicyclopentadienyl dithiopropyl titanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dithiopropyl titanium
C22H20S2Ti        
        Ti(Cp)2(SC6H5)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(SC6H5)2
ClTi              
        ticl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiCl
ClTi              
        ticlr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) chloride (Geo)
ClTi              
        titanium(i) chloride
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) chloride
C11H13ClTi        
        bicyclopentadienyl methyl titanium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl methyl titanium chloride
C13H11ClTi        
        Ti(IV)ClC14 (RIRWUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)ClC14 (RIRWUK) (Geo)
C13H11ClTi        
        Ti(IV)ClC14 (RIRWUK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)ClC14
C16H15ClTi        
        bicyclopentadienyl phenyl titanium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl phenyl titanium chloride
H6N3ClTi          
        ticl(nh2)3r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
TiCl(NH2)3 (Geo)
OClTi             
        ticlo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiClO
C13H19PClTi       
        Ti(III)Cp2ClP (DEWXEI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)Cp2ClP (DEWXEI) (Geo)
C6H9S6ClTi        
        Ti(IV)S6Cl (CSACTI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)S6Cl (CSACTI) (Geo)
C6H9S6ClTi        
        Ti(IV)S6Cl (CSACTI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)S6Cl
Cl2Ti             
        titanium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium dichloride
C10H10Cl2Ti       
        bicyclopentadienyl titanium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl titanium dichloride
C10H10Cl2Ti       
        ti(cp)2cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bicyclopentadienyl titanium dichloride (Geo)
C10H10Cl2Ti       
        Ti(IV)Cp2Cl2 (CDCPTI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cp2Cl2 (CDCPTI) (Geo)
C10H10Cl2Ti       
        Ti(IV)Cp2Cl2 (CDCPTI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)Cp2Cl2
C14H18Cl2Ti       
        Ti(IV)Cl2Cp2 (BOZPIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl2Cp2 (BOZPIP) (Geo)
H4N2Cl2Ti         
        ticl2(nh2)2r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
TiCl2(NH2)2 (Geo)
OCl2Ti            
        tiocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide dichloride (Geo)
OCl2Ti            
        titanium(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide dichloride
C22H18O2Cl2Ti     
        Ti(Cp)2(2-ClC6H4O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
Ti(Cp)2(2-ClC6H4O)2
C16H14N2O2Cl2Ti   
        Ti(IV)Cl2O2N2 (CESALT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl2O2N2 (CESALT) (Geo)
C16H14N2O2Cl2Ti   
        Ti(IV)Cl2O2N2 (CESALT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)Cl2O2N2
Cl3Ti             
        titanium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium trichloride
CH3Cl3Ti          
        methyl titanium(iv) trichlorider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl titanium(IV) trichloride (Geo)
C5H5Cl3Ti         
        TiCpCl3 (CEHPIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
TiCpCl3 (CEHPIO) (Geo)
C5H5Cl3Ti         
        TiCpCl3 (CEHPIO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TiCpCl3
H2NCl3Ti          
        ticl3nh2r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
TiCl3NH2 (Geo)
C15H19N3Cl3Ti     
        Ti(III)N3Cl3 (+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(III)N3Cl3 (+)
C15H19N3Cl3Ti     
        Ti(III)N3Cl3 (CPMATI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)N3Cl3 (CPMATI) (Geo)
C6H14O3Cl3Ti      
        Ti(III)Cl3O3 (TCXNTI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)Cl3O3 (TCXNTI) (Geo)
C6H14O3Cl3Ti      
        Ti(III)Cl3O3 (TCXNTI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -280.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(III)Cl3O3
C8H14PCl3Ti       
        Ti(IV)Cl3PCp (LEFCUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl3PCp (LEFCUU) (Geo)
C8H21P2Cl3Ti      
        Ti(IV)CHClP (BIXFUJ10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)CHClP (BIXFUJ10) (Geo)
Cl4Ti             
        ticl4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Titanium tetrachloride (Geo)
Cl4Ti             
        titanium tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   11.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Titanium tetrachloride
Cl4Ti             
        titanium(iii) tetrachloride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Titanium(III) tetrachloride 2E
C5H5Cl4Ti         
        Ti(IV)Cl4Cp(-) (ICESEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl4Cp(-) (ICESEO) (Geo)
C5H5Cl4Ti         
        Ti(IV)Cl4Cp(-) (ICESEO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -225.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)Cl4Cp(-)
H3NCl4Ti          
        ticl4nh3r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
TiCl4(NH3) (Geo)
H6N2Cl4Ti         
        ticl4(nh3)2r
REF: <B> REF: </B> M. Siodmiak, G. Frenking, and A Korkin, J. Mol. Model., 6, 413-424 (2000).
TiCl4(NH3)2 trans (Geo)
C4H6N2Cl4Ti       
        Ti(IV)Cl4N2 (DIFWAQ)
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl4N2 (DIFWAQ) (Geo)
C10H10N2Cl4Ti     
        Ti(IV)Cl4N2 (GAMGAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl4N2 (GAMGAC) (Geo)
C4H10O2Cl4Ti      
        Ti(IV)Cl4O2 (BOMFAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl4O2 (BOMFAK) (Geo)
C4H10O2Cl4Ti      
        Ti(IV)Cl4O2 (BOMFAK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -297.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)Cl4O2
SCl4Ti            
        Ti(IV)Cl4S(=) (GERHAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl4S(=) (GERHAM) (Geo)
Cl6Ti             
        Ti(IV)Cl6(2-) (BARMAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cl6(2-) (BARMAJ) (Geo)
Cl6Ti             
        Ti(IV)Cl6(2-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -300.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)Cl6(2-)
Cl6Ti             
        ti(iii)cl6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Ti(III)Cl6 2T2g
C14H10O4Cl6Ti     
        bicyclopentadienyl titanium di(trichloroacetate)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl titanium di(trichloroacetate)
C6H6Al2Cl8Ti      
        Ti(II)(C6H6)Cl4 (BELYIA01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(II)(C6H6)Cl4 (BELYIA01) (Geo)
Ti2               
        ti2r
REF: <B> REF: </B> No reference available, but data are consistent with other data.
Titanium, dimer (Geo)
C10H10OCl4Ti2     
        Ti(IV)2OCl4Cp2 (CYTIDC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)2OCl4Cp2 (CYTIDC) (Geo)
C8H20O4Cl4Ti2     
        ti2(oet)4cl4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5O) (Geo)
C10H20O6Cl6Ti2    
        Ti(IV)2O6Cl6 (YARSOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)2O6Cl6 (YARSOZ) r (Geo)
C12H36P4Cl6Ti2    
        Ti(III)2Cl6(PMe3)3 (LETMIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)
C4H6N2Cl8Ti2      
        Ti(IV)2Cl9(MeCN)2 (MALYAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)
C4H6N2Cl8Ti2      
        Ti(IV)2Cl9(MeCN)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -348.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)2Cl9(MeCN)2
C8H16O2Cl8Ti2     
        Ti(IV)2Cl8O2 (GEXSAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)2Cl8O2 (GEXSAD) (Geo)
C2H6N2O4Cl8Ti2    
        Ti(IV)2Cl8O2 (CLNMTI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)2Cl8O2 (CLNMTI) (Geo)
C2H6N2O4Cl8Ti2    
        Ti(IV)2Cl8O2 (CLNMTI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -436.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(IV)2Cl8O2
Cl9Ti2            
        ti2cl9r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Ti2Cl9, anion (Geo)
V                 
        vanadium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  277.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
V, cation
V                 
        vanadium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  122.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Vanadium, atom
C10H10V           
        bicyclopentadienyl vanadium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl vanadium
C10H10V           
        v(c5h5)2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Bicyclopentadienyl vanadium (Geo)
C10H10V           
        V(Cp)2 (CPNDYV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(Cp)2 (CPNDYV) (Geo)
C12H12V           
        dibenzene vanadium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibenzene vanadium
C12H12V           
        VC12 (CPLHLV01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC12 (CPLHLV01) (Geo)
C14H22V           
        VC10 (COGXOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC10 (COGXOL) (Geo)
C14H22V           
        VC10 (COGXOL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VC10 (COGXOL)
NV                
        vanadium nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  125.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Vanadium nitride
C4N4V             
        vanadium(iv) tetracyanide 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Vanadium(IV) tetracyanide 2E
C5N5V             
        v(cn)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) pentacyanide (Geo)
C5N5V             
        vanadium(v) pentacyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  270.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) pentacyanide
H18N6V            
        v(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  238.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(II)(NH3)6
H18N6V            
        v(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(II)(NH3)6 (Geo)
C6N6V             
        v(iv)(cn)6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
V(IV)(CN)6 2T2g
C12H18N6V         
        V(II)N6(2+) (BEQQIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(II)N6(2+) (BEQQIX) (Geo)
C12H18N6V         
        V(II)N6(2+) (BEQQIX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  370.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(II)N6(2+) (BEQQIX)
C30H24N6V         
        V(0)N6 (DPYRDV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(0)N6 (DPYRDV) (Geo)
C30H24N6V         
        V(0)N6 (DPYRDV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  132.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(0)N6 (DPYRDV)
OV                
        vanadium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Vanadium oxide
OV                
        vor
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Vanadium(II) oxide (Geo)
C11H12OV          
        VC11O (BEYRIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC11O (BEYRIG) (Geo)
C11H12OV          
        VC11O (BEYRIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VC11O (BEYRIG)
C32H34N4OV        
        V(IV)ON4 (CAKMAC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)ON4 (CAKMAC10) (Geo)
O2V               
        vo2r
REF: <B> REF: </B> S. F. Vyboishchikov and Sauer, J. Chem. Phys., 105, 00,(2001).
Vanadium(IV) oxide (Geo)
C12H10O2V         
        VC12(+) (CCPZRB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC12(+) (CCPZRB) (Geo)
C12H10O2V         
        VC12(+) (CCPZRB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   88.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VC12(+) (CCPZRB)
CH5O3V            
        methyl vanadium(v) oxide dihydroxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl vanadium(V) oxide dihydroxide (Geo)
C6H15O4V          
        vanadium(v) tri-ethoxide oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -242.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Vanadium(V) tri-ethoxide oxide
C14H14O4V         
        VC10(+) (BOBHIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC10(+) (BOBHIJ) (Geo)
C14H14O4V         
        VC10(+) (BOBHIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VC10(+) (BOBHIJ)
C18H12N2O4V       
        V(V)O4N2(-) (BALLIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)O4N2(-) (BALLIJ) (Geo)
C18H12N2O4V       
        V(V)O4N2(-) (BALLIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -190.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(V)O4N2(-) (BALLIJ)
C10H14O5V         
        V(IV)O5 (ACACVO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O5 (ACACVO) (Geo)
C10H14O5V         
        vanadium(v) diacetylacetonate oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -293.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Ribeiro, "Proceedings of the 11th Summer School on Coordination Chemistry and Catalysis", J. Ziolkowski, Ed., World Scientific, Singapore (1988).
Vanadium(V) diacetylacetonate oxide
C12H8O5V          
        V(IV)O6(2-) (BOBWOE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O6(2-) (BOBWOE) (Geo)
C12H8O5V          
        V(IV)O6(2-) (BOBWOE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -244.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O6(2-) (BOBWOE)
C15H19NO5V        
        V(IV)O5N (CUCWUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O5N (CUCWUS) (Geo)
C14H13N3O5V       
        V(IV)O3N3 (CAGSAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O3N3 (CAGSAE) (Geo)
C14H13N3O5V       
        V(IV)O3N3 (CAGSAE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -206.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O3N3 (CAGSAE)
H10O6V            
        vo(h2o)5r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
VO(H2O)5 (Geo)
H12O6V            
        V(III)O6(3+) (COLNUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(III)O6(3+) (COLNUM) (Geo)
H12O6V            
        V(III)O6(3+) (COLNUM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  378.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(III)O6(3+) (COLNUM)
H12O6V            
        v(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(II)(H2O)6
H12O6V            
        v(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(II)(H2O)6 (Geo)
C6O6V             
        v(co)6r
REF: <B> REF: </B> D. G. Schmidling, J. Mol. Struct., 24, 1 (1975).
Vanadium hexacarbonyl (Geo)
C6O6V             
        V(CO)6(-) (BOBHIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(CO)6(-) (BOBHIJ) (Geo)
C6O6V             
        V(CO)6(-) (BOBHIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -265.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(CO)6(-) (BOBHIJ)
C6H18O6V          
        V(II)O6(2+) (DATBUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(II)O6(2+) (DATBUV) (Geo)
C18H12O6V         
        V(IV)O6(2-) (BOBWEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O6(2-) (BOBWEU) (Geo)
C18H12O6V         
        V(IV)O6(2-) (BOBWEU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -275.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O6(2-) (BOBWEU)
C10H12N2O8V       
        Vanadium(III) EDTA r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) EDTA (Geo)
C10H12N2O8V       
        Vanadium(III) EDTA
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -401.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) EDTA
C4O10V            
        V(V)O6(3-) (AOXOVA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)O6(3-) (AOXOVA) (Geo)
C4O10V            
        V(V)O6(3-) (AOXOVA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -409.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(V)O6(3-) (AOXOVA)
C4H2O10V          
        V(IV)O6(2-) (AOXVAN10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O6(2-) (AOXVAN10) (Geo)
C4H2O10V          
        V(IV)O6(2-) (AOXVAN10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -541.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O6(2-) (AOXVAN10)
C4H4O10V          
        V(III)O6(-) (DABKEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(III)O6(-) (DABKEW) (Geo)
C4H4O10V          
        V(III)O6(-) (DABKEW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -498.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(III)O6(-) (DABKEW)
C6H6O10V          
        V(IV)O5(2-) (AJUJEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O5(2-) (AJUJEU) (Geo)
C6H6O10V          
        V(IV)O5(2-) (AJUJEU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -551.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O5(2-) (AJUJEU)
FV                
        vanadium(i) fluoride
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) fluoride
FV                
        vfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) fluoride (Geo)
O2FV              
        vanadium(v) fluoride dioxide
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) fluoride dioxide
O2FV              
        vo2fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) fluoride dioxide (Geo)
F3V               
        vanadium(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -201.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) trifluoride
F3V               
        vf3r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Vanadium(III) fluoride (Geo)
OF3V              
        vof3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Vanadium(V) oxyfluoride (Geo)
F4V               
        vanadium(iv) tetrafluoride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Vanadium(IV) tetrafluoride 2E
F5V               
        vanadium(v) pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -348.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) pentafluoride
F5V               
        vf5r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Vanadium pentafluoride (Geo)
F6V               
        v_f6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Vanadium(V) hexafluoride (Geo)
F6V               
        v(iv)f6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
V(IV)F6 2T2g
C12H24P2V         
        V(II)CpCP2 (DACFUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(II)CpCP2 (DACFUI) (Geo)
SV                
        vs_cat_r
REF: <B> REF: </B> I. Kretzschmar, D. Scroeder, H. Schwarz, C. Rue, and P. B. Armentrout, J. Phys. Chem., 102, 10060, (1998).
Vanadium sulfide, cation (Geo)
C12H18N2O2SV      
        V(IV)O3N2 (BAWBUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O3N2 (BAWBUW) (Geo)
C12H18N2O2SV      
        V(IV)O3N2 (BAWBUW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)O3N2 (BAWBUW)
C10H11O3SV        
        VC8S (CUDNIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC8S (CUDNIY) (Geo)
C10H11O3SV        
        VC8S (CUDNIY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VC8S (CUDNIY)
C20H16N4O5SV      
        V(IV)O2N3 (ASAVAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O2N3 (ASAVAR) (Geo)
H5NPSV            
        v_pnsr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Vanadium PH2 SH NH2 (Geo)
C4H8OS4V          
        V(IV)S4O(2-) (CAVWAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)S4O(2-) (CAVWAX) (Geo)
C4H8OS4V          
        V(IV)S4O(2-) (CAVWAX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)S4O(2-) (CAVWAX)
C4H8S5V           
        V(IV)S5 (CUSPOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)S5 (CUSPOV) (Geo)
C4H8S5V           
        V(IV)S5 (CUSPOV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)S5 (CUSPOV)
C9H15O4S6V        
        V(V)S6O (BIRYOO10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)S6O (BIRYOO10) (Geo)
C9H15O4S6V        
        V(V)S6O (BIRYOO10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -209.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(V)S6O (BIRYOO10)
ClV               
        vanadium(i) chloride
REF: <B>Dipole:</B>    4.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) chloride
ClV               
        vclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) chloride (Geo)
C10H10ClV         
        VCp2Cl (DCPVCL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VCp2Cl (DCPVCL) (Geo)
C10H10ClV         
        VCp2Cl (DCPVCL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
VCp2Cl (DCPVCL)
O2ClV             
        vanadium(v) chloride dioxide
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) chloride dioxide
O2ClV             
        vo2clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) chloride dioxide (Geo)
C5H5OCl2V         
        (h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v)_(NIRKUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v) (NIRKUU) (Geo)
C11H23P2Cl2V      
        VC5Cl2P2 (CECKIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
VC5Cl2P2 (CECKIE) (Geo)
C12H32P4Cl2V      
        V(II)P4Cl2 (DAJDOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(II)P4Cl2 (DAJDOH) (Geo)
Cl3V              
        vanadium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) trichloride
Cl3V              
        vcl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) trichloride (Geo)
OCl3V             
        vocl3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Vanadium(V) oxychloride (Geo)
C20H24N2OCl3V     
        V(III)ON2Cl3 (AFUGAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(III)ON2Cl3 (AFUGAJ) (Geo)
C20H24N2OCl3V     
        V(III)ON2Cl3 (AFUGAJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(III)ON2Cl3 (AFUGAJ)
Cl4V              
        vanadium(iv) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Vanadium(IV) chloride
Cl4V              
        vanadium(iv) tetrachloride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Vanadium(IV) tetrachloride 2E
Cl4V              
        vcl4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Vanadium(IV) chloride (Geo)
Cl4V              
        v(iii)cl4_3t1
REF: For electronic state 2,3,T1 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. K. Joergensen, "Absorption Spectra and Chemical Bonding in Complexes", Pergamon Press, London, 1962.
d2 [V(III)Cl4]- 3A2 -> 3T1 (P)
OCl4V             
        vocl4_ani_r
REF: <B> REF: </B> A. Noll, S. Rabe, and U. Muller, Z. Naturforsch. B, 54, 591 (1999).
Vanadium(V) oxide tetrachloride, anion (Geo)
Cl5V              
        vanadium(v) pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) pentachloride
Cl5V              
        vcl5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) pentachloride (Geo)
Cl6V              
        v_cl6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Vanadium(V) hexachloride (Geo)
V2                
        v2r
REF: <B> REF: </B> P. R. R. Langridge-Smith, M. D. Morse, G. P. Hansen, and R. E. Smalley, J. Chem. Phys., 80, 583 (1984).
Vanadium, dimer (Geo)
C16H16V2          
        V2C16 (CAMXAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V2C16 (CAMXAP) (Geo)
C12H20O8V2        
        V(IV)2O6 (BIWDIU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)2O6 (BIWDIU) (Geo)
C22H20N4O8V2      
        V(V)2O8N4 (CEKHUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)2O8N4 (CEKHUV) (Geo)
C22H20N4O8V2      
        V(V)2O8N4 (CEKHUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -352.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(V)2O8N4 (CEKHUV)
C14H26O10V2       
        V(V)2O10 (BAFNEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)2O10 (BAFNEB) (Geo)
H4O4F6V2          
        V(IV)2F6O4(2-) (BAHLUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)2F6O4(2-) (BAHLUR) (Geo)
C18H10O8F12V2     
        V2C10O8 (CPVFAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V2C10O8 (CPVFAC) (Geo)
C28H24S8Cl2V2     
        V(III)2S8Cl2 (ALACIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(III)2S8Cl2 (ALACIZ) (Geo)
Cl4V2             
        v2cl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(II) chloride, dimer
Cl4V2             
        v2cl4r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Vanadium(II) chloride, dimer (Geo)
Cl6V2             
        v2cl6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -170.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V2Cl6
Cl6V2             
        v2cl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V2Cl6 (Geo)
Cl9V2             
        V(IV)2Cl9(-) (DOTPAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)2Cl9(-) (DOTPAD) (Geo)
Cl9V2             
        V(IV)2Cl9(-) (DOTPAD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -350.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(IV)2Cl9(-) (DOTPAD)
Cr                
        chromium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  251.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chromium, cation
Cr                
        chromium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Chromium, atom
Cr                
        chromium, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chromium, anion
C6H18Cr           
        Cr(III)C6(3-) (MCRLDX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)C6(3-) (MCRLDX) (Geo)
C10H10Cr          
        bicyclopentadienyl chromium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl chromium
C12H12Cr          
        dibenzene chromium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibenzene chromium
H18N6Cr           
        cr(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  279.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)(NH3)6
H18N6Cr           
        cr(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)(NH3)6 (Geo)
C12H30N6Cr        
        Cr(III)N6(3+) (SUKFEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)N6 (SUKFEJ) (Geo)
C12H30N6Cr        
        Cr(III)N6(3+) (SUKFEJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  597.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)N6(3+) (SUKFEJ)
C6H18N15Cr        
        Cr(III)N6(0) (BGUCRM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)N6(0) (BGUCRM) (Geo)
C2H6O2Cr          
        dimethyl chromium(vi) dioxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl chromium(VI) dioxide (Geo)
O3Cr              
        chromium(vi) trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chromium(VI) trioxide
O3Cr              
        cro3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chromium(VI) trioxide (Geo)
O3Cr              
        chromium(v) trioxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chromium(V) trioxide, anion
C8H5O3Cr          
        cyclopentadiene chromium tricarbonyl r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cyclobutadiene chromium tricarbonyl (Geo)
C9H6O3Cr          
        cr(c6h6)(co)3r
REF: <B> REF: </B> N. S. Chiu, L. Schaefer, and R. Seip, J. Organomet. Chem., 101, 331 (1975).
(C6H6)Cr(CO)3 (Geo)
C9H6O3Cr          
        cr(co)3(c6h6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C6H6)
C10H8O3Cr         
        cr(co)3(c6h5ch3)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C6H5CH3)
C10H8O3Cr         
        cr(co)3(c7h8)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C7H8)
C12H12O3Cr        
        1,3,5-trimethylbenzene chromium tricarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trimethylbenzene chromium tricarbonyl
C13H8O3Cr         
        cr(co)3(c10h8)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C10H8)
C15H18O3Cr        
        hexamethylbenzene chromium tricarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexamethylbenzene chromium tricarbonyl
C11H11NO3Cr       
        cr(co)3(c6h5-nme2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C6H5-NMe2)
O4Cr              
        cro4, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CrO4, anion
O4Cr              
        cr(vi)o4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Chromate ion (Geo)
C4O4Cr            
        cr(co)4, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)4, anion
C10H6O4Cr         
        cr(co)3(c6h5-cho)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(C6H5-CHO)
C10H8O4Cr         
        cr(co)3(ph-o-me)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)3(Ph-O-Me)
C11H8O4Cr         
        cr(co)4(c7)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)4(C7)
C16H36O4Cr        
        cr(o-t-butyl)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -309.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(O-t-butyl)4
C14H10N2O4Cr      
        cr(co)4(py)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)4(Py)2
C14H20N2O4Cr      
        cr(co)4(piperidine)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)4(Piperidine)2
N4O4Cr            
        cr(no)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(NO)4
N4O4Cr            
        cr(no)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(NO)4 (Geo)
C5O5Cr            
        cr(co)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)5
C10H5NO5Cr        
        cr(co)5(py)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)5(Py)
C10H10NO5Cr       
        cr(co)5(piperidine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(CO)5(Piperidine)
H12O6Cr           
        Cr(III)O6(3+) (TAPBUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)
H12O6Cr           
        cr(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)(H2O)6
H12O6Cr           
        cr(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)(H2O)6 (Geo)
C6O6Cr            
        chromium hexacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chromium hexacarbonyl
C6O6Cr            
        cr(co)6r
REF: <B> REF: </B>Inorganic Crystal Structure Database. FIZ Karlsruhe, 2012
Chromium hexacarbonyl (Geo)
C10H18O6Cr        
        Cr(III)O3(1+) (BAPWIZ) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)O3(1+) (BAPWIZ) (Geo)
C14H14O6Cr        
        Cr(III)O6(1+) (ATOLAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)O6(1+) (ATOLAW) (Geo)
C15H21O6Cr        
        Cr(III)O6 (ACACCR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)O6 (ACACCR) (Geo)
C10H12N2O8Cr      
        Chromium(III) EDTA r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(III) EDTA (Geo)
C4H4O10Cr         
        Cr(III)O6 (KOXACR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -545.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)O6 (KOXACR)
C4H4O10Cr         
        Cr(III)O6(-) (KOXACR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)O6 (KOXACR) (Geo)
C6O12Cr           
        Cr(III)(ox)3 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)(ox)3 (Geo)
C6O12Cr           
        Cr(III)O6 (AMOXCR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -547.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)O6 (AMOXCR)
C6O12Cr           
        Cr(III)O6(3-) (AMOXCR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)O6 (AMOXCR) (Geo)
FCr               
        chromium(i) fluoride
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) fluoride
FCr               
        crfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) fluoride (Geo)
F2Cr              
        chromium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chromium difluoride
O2F2Cr            
        chromium(vi) difluoride dioxide
REF: <B>Dipole:</B>    0.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) difluoride dioxide
O2F2Cr            
        cro2f2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Chromium dioxide difluoride (Geo)
C2H12N2O2F2Cr     
        Cr(III)N2F2O2 (BUTDAV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)N2F2O2 (BUTDAV)
C2H12N2O2F2Cr     
        Cr(III)N2F2O2(1-) (BUTDAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)N2F2O2 (BUTDAV) (Geo)
C2H8N2F4Cr        
        Cr(III)F4N2(1-) (DIYFEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CrF4N2 (DIYFEW) (Geo)
F5Cr              
        crf5, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -417.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CrF5, anion
H2OF5Cr           
        Cr(III)F5O(2-) (YASHAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)F5O(2-) (YASHAB) (Geo)
H2OF5Cr           
        Cr(III)F5O(2-) (YASHAB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -421.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)F5O
F6Cr              
        cr(iv)f6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Chromium(IV) hexafluoride (Geo)
F6Cr              
        Chromium(III) hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -249.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(III) hexafluoride
O4NaCr            
        nacro4(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -229.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
NaCrO4(-)
F18P6Cr           
        cr(pf3)6                                                                                                                                                                 -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1430.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cr(PF3)6
C12H34P4S2Cr      
        Cr(II)S2P4(0) (JIYDOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(II)S2P4(0) (JIYDOK) (Geo)
C4H8S4Cr          
        Cr(II)S4 (CUWLIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)S4 (CUWLIP)
C4H8S4Cr          
        Cr(II)S4(2-) (CUWLIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(II)S4(2-) (CUWLIP) (Geo)
ClCr              
        chromium(i) chloride
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) chloride
ClCr              
        crclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) chloride (Geo)
C6H3O4ClCr        
        Cr(CO)4ClMe (CATYOL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(CO)4ClMe (CATYOL)
C6H3O4ClCr        
        Cr(CO)4ClMe(0) (CATYOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(CO)4ClMe (CATYOL) (Geo)
Cl2Cr             
        chromium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chromium dichloride
C10H15OCl2Cr      
        CrCpCl2O (AFEHIC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CrCpCl2O (AFEHIC)
C10H15OCl2Cr      
        CrCpCl2O(0) (AFEHIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CrCpCl2O (AFEHIC) (Geo)
O2Cl2Cr           
        chromium dioxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Chromium dioxide dichloride
O2Cl2Cr           
        chromium(vi) dichloride dioxide
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) dichloride dioxide
O2Cl2Cr           
        cro2cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) dichloride dioxide (Geo)
C4H13N3Cl3Cr      
        Cr(III)N3Cl3(0) (AMZCCR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CrN3Cl3 (AMZCCR) (Geo)
C4H13N3Cl3Cr      
        CrN3Cl3 (AMZCCR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CrN3Cl3 (AMZCCR)
Cl4Cr             
        Cr(II)Cl4 (BAHVIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)Cl4 (BAHVIP)
Cl4Cr             
        Cr(II)Cl4(2-) (BAHVIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(II)Cl4 (BAHVIP) (Geo)
O4KCr             
        kcro4(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
KCrO4(-)
Cr2               
        chromium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  148.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Morse, Chem. Rev., 86, 1049 (1986).
Chromium, dimer
Cr2               
        cr2r
REF: <B> REF: </B> P. R. R. Langridge-Smith, M. D. Morse, G. P. Hansen, and R. E. Smalley, J. Chem. Phys., 80, 583 (1984).
Chromium, dimer (Geo)
C10H12N4O3Cr2     
        cr2(cp)2(no)3(nh2)r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cr2(Cp)2(NO)3(NH2) (Geo)
C10H10N4O4Cr2     
        (cp)2cr2(no)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(Cp)2Cr2(NO)4
C10H10N4O4Cr2     
        (cp)2cr2(no)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(Cp)2Cr2(NO)4 (Geo)
C24H24N4O4Cr2     
        tetrakis(mu-(6-methyl-2(1h)-pyridinato) dichromium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichromium
O7Cr2             
        cr(vi)2o7r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Dichromate ion (Geo)
C8H12O8Cr2        
        chromium diacetate, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -476.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Chromium diacetate, dimer
C10O10Cr2         
        cr2(co)10 dianion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr2(CO)10 dianion (Geo)
C10O10Cr2         
        cr2(co)10 dianion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -423.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr2(CO)10 dianion
C12H20O12Cr2      
        Cr(II)2O10(0) (ACETCR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(II)2O10(0) (ACETCR) (Geo)
Cl9Cr2            
        Cr(III)2Cl9(3-) (ZEBRON) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)2Cl9 (ZEBRON) (Geo)
O10Cr3            
        cr(vi)3o10r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Trichromate ion (Geo)
Mn                
        manganese, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  239.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Manganese, cation
Mn                
        manganese, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Manganese, atom
C10H10Mn          
        bicyclopentadienyl manganese
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl manganese
NMn               
        manganese(iii) nitride
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(III) nitride
NMn               
        mnnr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(III) nitride (Geo)
H18N6Mn           
        mn(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  269.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(NH3)6
H18N6Mn           
        mn(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(NH3)6 (Geo)
OMn               
        manganese(ii) oxide
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(II) oxide
OMn               
        mnor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(II) oxide (Geo)
C9H12OMn          
        Mn(CO)C8 (BUTMNC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)C8 (BUTMNC) (Geo)
C9H12OMn          
        Mn(CO)C8 (BUTMNC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)C8 (BUTMNC)
O2Mn              
        manganese (iv) dioxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Manganese (IV) dioxide, anion
O3Mn              
        manganese (v) trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Manganese (V) trioxide
CH3O3Mn           
        methyl manganese(vi) trioxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl manganese(VI) trioxide (Geo)
C8H5O3Mn          
        cyclopentadienyl manganese tricarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cyclopentadienyl manganese tricarbonyl
C8H5O3Mn          
        Mn(CO)3Cp (CPMNCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)3Cp (CPMNCO) (Geo)
C9H7O3Mn          
        Mn(CO)3C5 (HEXMNC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)3C5 (HEXMNC) (Geo)
C9H7O3Mn          
        Mn(CO)3C5 (HEXMNC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)3C5 (HEXMNC)
O4Mn              
        mno4_ani_r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Permanganate anion (Geo)
O4Mn              
        permanganate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Permanganate anion
C12H16N2O4Mn      
        mn(c12h8n2)(h2o)4_r
REF: <B> REF: </B> http://www.oldenbourg.de/verlag/zkristallogr/mn-ncsfi2000.htm.
Manganese phenanthroline tetrahydrate (Geo)
CN3O4Mn           
        mn(co)(no)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)(NO)3
CN3O4Mn           
        mn(co)(no)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)(NO)3 (Geo)
C5O5Mn            
        mn(co)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5
HC5O5Mn           
        mn(co)5h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5H
HC5O5Mn           
        mn(co)5hr
REF: <B> REF: </B> S. J. LaPlaca, W. C. Hamilton, J. A. Ibers, and A. Davidson, Inorg. Chem., 8, 1938 (1969).
Mn(CO)5H (Geo)
C6H3O5Mn          
        mn(co)5ch3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -179.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5CH3
C11H5O5Mn         
        mn(co)5(c6h5)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5(C6H5)
C12H7O5Mn         
        mn(co)5(c6h5ch2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -151.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5(C6H5CH2)
H12O6Mn           
        mn(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)6
H12O6Mn           
        mn(ii)(h2o)6r
REF: <B> REF: </B> http://www.oldenbourg.de/verlag/zkristallogr/mn-ncsfi2000.htm.
Mn(H2O)6, 2+ion (Geo)
C6O6Mn            
        manganese hexacarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese hexacarbonyl, cation
C6O6Mn            
        mn(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese hexacarbonyl, cation (Geo)
C7H3O6Mn          
        mn(co)5coch3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -215.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5COCH3
C12H5O6Mn         
        mn(co)5(c6h5co)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5(C6H5CO)
C15H21O6Mn        
        mn(acac)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -285.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(acac)3
C12H12N2O6Mn      
        Mn(II)O4N2 (XOYHAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(II)O4N2 (XOYHAU) (Geo)
C10H12N2O8Mn      
        Mn(III)EDTA(-) (EDTMNK01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(III)EDTA(-) (EDTMNK01) (Geo)
C10H12N2O8Mn      
        Mn(III)EDTA(-) (EDTMNK01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -388.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(III)EDTA(-) (EDTMNK01)
C6H8O10Mn         
        Mn(III)O6(-) (KAMMND) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(III)O6(-) (KAMMND) (Geo)
C6H8O10Mn         
        Mn(III)O6(-) (KAMMND)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -543.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(III)O6(-) (KAMMND)
FMn               
        manganese(i) fluoride
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) fluoride
FMn               
        mnfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) fluoride (Geo)
OF2Mn             
        mnof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide difluoride (Geo)
HC7O5F2Mn         
        Mn(CO)5C (CDFVMN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)5C (CDFVMN) (Geo)
HC7O5F2Mn         
        Mn(CO)5C (CDFVMN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -252.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)5C (CDFVMN)
C6O5F3Mn          
        mn(co)5cf3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -330.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5CF3
C7O6F3Mn          
        mn(co)5cocf3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -359.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5COCF3
C7O7F3Mn          
        Mn(CO)4O (FACMNA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)4O (FACMNA) (Geo)
C7O7F3Mn          
        Mn(CO)4O (FACMNA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -437.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)4O (FACMNA)
C9H15O5Si2Mn      
        Mn(CO)4Si2 (KIRYUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)4Si2 (KIRYUF) (Geo)
PMn               
        manganese(iii) phosphide
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(III) phosphide
PMn               
        mnpr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(III) phosphide (Geo)
SMn               
        manganese(ii) sulfide
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(II) sulfide
SMn               
        mnsr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(II) sulfide (Geo)
C9H11O2SMn        
        Mn(CO)2SCp (VALXAI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)2SCp (VALXAI) (Geo)
C9H11O2SMn        
        Mn(CO)2SCp (VALXAI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)2SCp (VALXAI)
C7H5O4SMn         
        Mn(CO)2CpS (CPCSMN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)2CpS (CPCSMN) (Geo)
C7H5O4SMn         
        Mn(CO)2CpS (CPCSMN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)2CpS (CPCSMN)
C4H8N2O6S2Mn      
        Mn(II)S2O4 (WIFSEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(II)S2O4 (WIFSEJ) (Geo)
C7H12N2S4Mn       
        Mn(III)S4N(-) (COWHOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(III)S4N(-) (COWHOL) (Geo)
C7H12N2S4Mn       
        Mn(III)S4N(-) (COWHOL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(III)S4N(-) (COWHOL)
ClMn              
        manganese(i) chloride
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) chloride
ClMn              
        mnclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) chloride (Geo)
C5O5ClMn          
        Mn(CO)5Cl (ZOSWEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)5Cl (ZOSWEJ) (Geo)
C5O5ClMn          
        mn(co)5cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -219.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5Cl
C7H10O3S2ClMn     
        Mn(CO)3ClS2 (GEQLUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)3ClS2 (GEQLUJ) (Geo)
C7H10O3S2ClMn     
        Mn(CO)3ClS2 (GEQLUJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -179.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)3ClS2 (GEQLUJ)
OCl2Mn            
        mnocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide dichloride (Geo)
C12H12N4O2Cl2Mn   
        Mn(II)Cl2N4 (MUPYUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(II)Cl2N4 (MUPYUR) (Geo)
H8O4Cl2Mn         
        mn(ii)(h2o)4cl2(trans)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -263.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4Cl2(trans)
H8O4Cl2Mn         
        mn(ii)(h2o)4cl2(trans)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4Cl2(trans) (Geo)
C8H12O8Mn2        
        mn2(ac)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
Mn2(Ac)4
C8H12O8Mn2        
        mn2(ac)4r
REF: <B> REF: </B> Protein Data Bank, Research Collaboratory for Structural Bioinformatics, The San Diego Supercomputer Center, San Diego, CA, 2001.
Mn2(Ac)4 (Geo)
C9O9Mn2           
        mn2(co)9
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -314.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn2(CO)9
C10O10Mn2         
        mn2(co)10
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -385.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Mn2(CO)10
C10O10Mn2         
        mn2(co)10r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn2(CO)10 (Geo)
C12O10Mn2         
        Mn2(CO)10C2 (JIPVOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn2(CO)10C2 (JIPVOT) (Geo)
C10O8F4Mn2        
        Mn2(CO)8(CF2)2 (DOFPET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn2(CO)8(CF2)2 (DOFPET) (Geo)
H8O4Cl6Mn2        
        Mn(II)2Cl6O4(=) (IPRAMN01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(II)2Cl6O4(=) (IPRAMN01) (Geo)
Fe                
        Iron, cation 6D(g) - 4s(1)3d(6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  281.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Iron(+) 6D(g) 4s(1)3d(6)
Fe                
        iron, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  281.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iron, cation
Fe                
        Iron, 3f(g) 3d(7)4s(1)
REF: For electronic state 1,3,F(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iron, 3F(g) 3d(7)4s(1)
Fe                
        iron, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Iron, atom
HFe               
        feh_catr
REF: <B> REF: </B> No reference available, but data are consistent with other data.
FeH(+) (Geo)
HFe               
        fehr
REF: <B> REF: </B> No reference available, but data are consistent with other data.
FeH (Geo)
CH3Fe             
        fe-ch3
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. W. Bauschlicher, S.R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys., 91, 2399 (1989).
Fe-CH3
C10H10Fe          
        Fe(III)Cp2(+) (FERRIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)Cp2(+) (FERRIC) (Geo)
C10H10Fe          
        Fe(III)Cp2(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  210.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)Cp2(+) (FERRIC)
C10H10Fe          
        fe(c5h5)2 d5d
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Fe(C5H5)2 D5d
C10H10Fe          
        fe(c5h5)2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Fe(C5H5)2 D5d (Geo)
C17H16N2Fe        
        fe_tol_bipyr
REF: <B> REF: </B> L. J. Radonovich, M. W. Eyring, T. J. Groshens, and K. J. Klabunde, J. Am. Chem. Soc., 104 2816 (1982). i
Toluene-(2,2'-bipyridine)-iron(0) (Geo)
H18N6Fe           
        fe(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  266.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(NH3)6
H18N6Fe           
        fe(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(NH3)6 (Geo)
C6N6Fe            
        Fe(III)(CN)6(3-) (JIHPAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)(CN)6(3-) (JIHPAR) (Geo)
C6N6Fe            
        Fe(III)(CN)6(3-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  289.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)(CN)6(3-)
C6N6Fe            
        [Fe(II)(CN)6](4-) 1T1(g)
REF: For electronic state 1,1,T1G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   88.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. S. Griffith, "The Theory of Transition-Metal Ions", Cambridge University Press, 1961.
[Fe(II)(CN)6](4-) 1T1(g)
C6N6Fe            
        [Fe(II)(CN)6](4-) 1T2(g)
REF: For electronic state 1,1,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  105.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. S. Griffith, "The Theory of Transition-Metal Ions", Cambridge University Press, 1961.
[Fe(II)(CN)6](4-) 1T2(g)
C6N6Fe            
        [Fe(II)(CN)6](4-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  484.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Fe(II)(CN)6](4-)
C6N6Fe            
        [Fe(II)(CN)6](4-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Fe(II)(CN)6](4-) (Geo)
C6H24N6Fe         
        fe(ii)(en)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  283.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(en)3
C6H24N6Fe         
        fe(ii)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(en)3 (Geo)
C10H12N6Fe        
        cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)
C36H24N6Fe        
        ferrous tris(ortho phenantholine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  451.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ferrous tris(ortho phenantholine)
C36H24N6Fe        
        ferrous tris(ortho phenantholine)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ferrous tris(ortho phenantholine) (Geo)
OFe               
        feo(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  265.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeO(+)
OFe               
        feo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeO
OFe               
        feor
REF: <B> REF: </B> No reference available, but data are consistent with other data.
FeO (Geo)
HOFe              
        feoh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeOH
HOFe              
        feohr
REF: <B> REF: </B> No reference available, but data are consistent with other data.
FeOH (Geo)
C9H12OFe          
        FeC9 (1,3-C4H6)  (BUDFEC01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeC9 (BUDFEC01) (Geo)
C9H12OFe          
        FeC9 (1,3-C4H6) (BUDFEC01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeC9 (BUDFEC01)
C9H12OFe          
        FeCO(1,3-C4H6)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCO(1,3-C4H6)2
C9H12OFe          
        FeCO(1,3-C4H6)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCO(1,3-C4H6)2 (Geo)
O2Fe              
        feo2 3b1
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena, J. Phys. Chem. A, 103, 5812 (1999).
FeO2 3B1
O2Fe              
        feo2 5b2
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena, J. Phys. Chem. A, 103, 5812 (1999).
FeO2 5B2
H2O2Fe            
        fe(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fe(OH)2
CH5O2Fe           
        methyl iron(iii) dihydroxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl iron(III) dihydroxide (Geo)
C8H5NO2Fe         
        FeCp(CO)2(CN) (ACODUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeCp(CO)2(CN) (ACODUR) (Geo)
C8H5NO2Fe         
        FeCp(CO)2(CN) (ACODUR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCp(CO)2(CN) (ACODUR)
C9H8NO2Fe         
        FeCp(CO)2(MECN)(+) (CPACFE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeCp(CO)2(MECN)(+) (CPACFE) (Geo)
C9H8NO2Fe         
        FeCp(CO)2(MECN)(+) (CPACFE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  113.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCp(CO)2(MECN)(+) (CPACFE)
C7H4O3Fe          
        cyclobutadiene iron tricarbonyl r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cyclobutadiene iron tricarbonyl (Geo)
C7H6O3Fe          
        fe(co)3(c4h6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Fe(CO)3(C4H6)
C4O4Fe            
        Fe(CO)4(2-) (FUZHUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(CO)4(2-) (FUZHUD) (Geo)
C4O4Fe            
        Fe(CO)4(2-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)4(2-)
C4H2O4Fe          
        fe(co)4h2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Fe(CO)4H2
C4H2O4Fe          
        fe(co)4h2r
REF: <B> REF: </B> M. Simoes and J. L. Beauchamp, Chem. Rev. 90, 629 (1990).
Fe(CO)4H2 (Geo)
C6H4O4Fe          
        fe(co)4(c2h4)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Fe(CO)4(C2H4)
C6H4O4Fe          
        fe(co)4(c2h4)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)4(C2H4) (Geo)
C6H3NO4Fe         
        fe(co)4(acetonitrile)
REF: <B>Dipole:</B>    5.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Fe(CO)4(Acetonitrile)
C2N2O4Fe          
        fe(co)2(no)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)2(NO)2
C2N2O4Fe          
        fe(co)2(no)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)2(NO)2 (Geo)
C10H18N2O4Fe      
        bis(Pyridine)-tetra-aqua-iron(ii)_(NEJBOT01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)
C16H11N5O4Fe      
        FeN3O2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeN3O2
C16H11N5O4Fe      
        FeN3O2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeN3O2 (Geo)
C5O5Fe            
        Fe(CO)5 (FOJBOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(CO)5 (FOJBOV) (Geo)
C5O5Fe            
        Fe(CO)5 (FOJBOV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)5 (FOJBOV)
C7H5NO5Fe         
        FeCp(CO)2(NO3) (CNOFEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeCp(CO)2(NO3) (CNOFEA) (Geo)
C7H5NO5Fe         
        FeCp(CO)2(NO3) (CNOFEA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCp(CO)2(NO3) (CNOFEA)
H10O6Fe           
        Fe(II)(H2O)4(OH)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)4(OH)2 (Geo)
H11O6Fe           
        Fe(II)(H2O)5.OHr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.OH (Geo)
H12O6Fe           
        Fe(III)(H2O)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)(H2O)6 (Geo)
H12O6Fe           
        fe(iii)(water)6
REF: For electronic state 1,2,TG 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Normal Ground State of Metal Complex.
Fe(III)(Water)6 2Tg
H12O6Fe           
        fe(ii)(h2o)6_r
REF: <B> REF: </B> http://www.oldenbourg.de/verlag/zkristallogr/mn-ncsfi2000.htm.
Fe(II)(H2O)6, 2+ion (Geo)
C8H2O6Fe          
        Fe(CO)3C2 (FCPENO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(CO)3C2 (FCPENO) (Geo)
C8H2O6Fe          
        Fe(CO)3C2 (FCPENO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(CO)3C2 (FCPENO)
C10H18O6Fe        
        fe_2acacr
REF: <B> REF: </B> M. V. Tsodikov, et. al., Izv. Akad. Kauk, SSSR, Ser. Khim., 1454 (1995).
Bis(acetylacetonateo) diaqua iron(III) (Geo)
C15H21O6Fe        
        fe(acac)3 anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -340.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Fe(II)(Acac)3 anion
C12H12N2O6Fe      
        Diaqua-bis(a-pyridinecarboxylato)-iron(ii)_(TUBWES) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)
C10H10N4O6Fe      
        fe_2h2o_py_car
REF: <B> REF: </B> C. L. Klein, C. J. O'Connor, R. J. Majeste, and L. M. Trefonas, J. Chem. Soc., Dalton Trans., 2419 (1982).
Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)
C10H12N2O8Fe      
        iron(iii) edta r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(III) EDTA (Geo)
C10H12N2O8Fe      
        iron(iii) edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -405.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(III) EDTA
C10H15N2O9Fe      
        Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii)_(EDTAFE10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)
C6O12Fe           
        Fe(III)(Ox)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -506.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)(Ox)3
C6O12Fe           
        Fe(III)(Ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)(Ox)3 (Geo)
C6H3O12Fe         
        H3Fe(III)(Ox)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -516.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H3Fe(III)(Ox)3
C6H3O12Fe         
        H3Fe(III)(Ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H3Fe(III)(Ox)3 (Geo)
FFe               
        fef
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
FeF
FFe               
        fefr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) fluoride (Geo)
FFe               
        iron(i) fluoride
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) fluoride
H10O5FFe          
        Fe(II)(H2O)5.F
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.F
H10O5FFe          
        Fe(II)(H2O)5.Fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.F (Geo)
F2Fe              
        fef2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -84.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeF2
F2Fe              
        fef2r
REF: <B> REF: </B> No reference available, but data are consistent with other data.
FeF2 (Geo)
O2F2Fe            
        iron(vi) difluoride dioxide
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(VI) difluoride dioxide
F3Fe              
        fef3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -188.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeF3
F6Fe              
        Fe(III)F6 d5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)F6
F6Fe              
        fe(iii)f6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)F6 d5 (Geo)
C10H15O4PFe       
        fe(co)4(pet3)
REF: <B>Dipole:</B>    5.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Fe(CO)4(PEt3)
SFe               
        fes
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   88.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
FeS
C9H10O2SFe        
        FeCpS(CO)2 (CEYTFE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeCpS(CO)2 (CEYTFE) (Geo)
C9H10O2SFe        
        FeCpS(CO)2 (CEYTFE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeCpS(CO)2 (CEYTFE)
C16H18N2O2S2Fe    
        fe_dic_thior
REF: <B> REF: </B> J. Takacs, E. Soos, Z. Nagy-Magos, L. Marko, G. Gervasio, and T. Hoffmann, Inorg. Chim. Acta, 166, 39 (1989).
Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)
C10H18N2O4S2Fe    
        bis(beta-dimethylcysteinyl)-iron_(LERJIB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)
C12H34P4S2Fe      
        FeP4S2 (JIYFAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeP4S2 (JIYFAY) (Geo)
C6H12N3O3S3Fe     
        tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)
C9H18N3O3S3Fe     
        fe_dim_car
REF: <B> REF: </B> J. Ahmed and J. A. Ibers, Inorg. Chem., 16, 935 (1977).
Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)
C15H12N3O3S3Fe    
        tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)
C12H14O2S4Fe      
        FeS4C2 (CIBGAV10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeS4C2 (CIBGAV10) (Geo)
C12H14O2S4Fe      
        FeS4C2 (CIBGAV10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeS4C2 (CIBGAV10)
C14H16N6S6Fe      
        fe_2isothior
REF: <B> REF: </B> A. Ozarowski, B. R. McGarvey, A. B. Sarkar, and J. E. Drake, Inorg. Chem., 27, 628 (1988).
Diisothiocyanato-bisthiazoline iron(II) (Geo)
ClFe              
        feclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) chloride (Geo)
ClFe              
        iron(i) chloride
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) chloride
H10O5ClFe         
        Fe(II)(H2O)5.Cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -148.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.Cl
H10O5ClFe         
        Fe(II)(H2O)5.Clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.Cl (Geo)
C12H10N2O5ClFe    
        Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)
Cl2Fe             
        fecl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
FeCl2
Cl2Fe             
        fecl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
FeCl2 (Geo)
O2Cl2Fe           
        iron(vi) dichloride dioxide
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(VI) dichloride dioxide
C11H15N2O2Cl2Fe   
        Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)
C11H15N2O2Cl2Fe   
        Fe(III)O2N2Cl2_(WIQMOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)
Cl3Fe             
        fecl3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
FeCl3
C6H18N2Cl3Fe      
        Fe(III)Cl3N2 (FINJIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)Cl3N2 (FINJIV) (Geo)
C6H18N2Cl3Fe      
        Fe(III)Cl3N2 (FINJIV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)Cl3N2 (FINJIV)
C6H18N2Cl3Fe      
        Trichloro-bis(trimethylamine)-iron r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Trichloro-bis(trimethylamine)-iron (Geo)
C6H15N3Cl3Fe      
        Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)
C12H10N2OCl3Fe    
        Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii)
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)
C6H12S3Cl3Fe      
        Trichloro-(1,4,7-trithiacyclononane)-iron(iii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo)
Cl4Fe             
        Fe(III)Cl4(-) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)Cl4(-) (Geo)
Cl4Fe             
        Fe(II)Cl4(2-) (GOXLUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(II)Cl4(2-) (GOXLUA) (Geo)
Cl4Fe             
        Fe(II)Cl4(2-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)Cl4(2-) (GOXLUA)
Cl6Fe             
        Fe(III)Cl6 d5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)Cl6
C3H15N6Cl6Fe      
        Fe(III)Cl6 (DALLIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)Cl6 (DALLIL) (Geo)
Fe2               
        fe2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  180.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Fe2
C9O9Fe2           
        fe2(co)9
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -319.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Fe2(CO)9
C9O9Fe2           
        fe2(co)9r
REF: <B> REF: </B> F. A. Cotton, et. al., J. Chem. Soc. Dalton Trans., 800 (1974).
Fe2(CO)9 (Geo)
Cl4Fe2            
        iron dichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iron dichloride, dimer
Cl6Fe2            
        iron trichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -156.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iron trichloride, dimer
Co                
        cobalt, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  281.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cobalt, cation
Co                
        cobalt, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  102.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Cobalt, atom
C10H10Co          
        bicyclopentadienyl cobalt
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   73.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl cobalt
C10H10Co          
        Co(II)Cp2 (DCYPCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)Cp2 (DCYPCO) (Geo)
C10H10Co          
        Co(II)Cp2 (DCYPCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)Cp2 (DCYPCO)
C4N4Co            
        co(v)(cn)4r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Co(V)(CN)4 (Geo)
C6H24N6Co         
        co(iii)(en)3r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Co(II)(en)3 (Geo)
C6H24N6Co         
        Co(III)N6(3+) (COTENC01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N6(3+) (COTENC01) (Geo)
C6H24N6Co         
        Co(III)N6(3+) (COTENC01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  587.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N6(3+) (COTENC01)
C6H24N6Co         
        Co(II)N6(2+) (QICSOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)N6(2+) (QICSOK) (Geo)
C6H24N6Co         
        Co(II)N6(2+) (QICSOK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  280.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)N6(2+) (QICSOK)
C9H15N6Co         
        Co(III)C3N3 (FEFRUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)C3N3 (FEFRUD) (Geo)
C9H15N6Co         
        Co(III)C3N3 (FEFRUD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)C3N3 (FEFRUD)
H15N6O2Co         
        Co(III)N6(2+) (FAMYEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N6(2+) (FAMYEX) (Geo)
H15N6O2Co         
        Co(III)N6(2+) (FAMYEX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  252.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N6(2+) (FAMYEX)
C4O4Co            
        co(co)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Co(CO)4
C4O4Co            
        Co(CO)4(-) (FUBYOQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(CO)4(-) (FUBYOQ) (Geo)
C3NO4Co           
        co(co)3nor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(CO)3NO (Geo)
C6H14N4O4Co       
        Co(III)O2N4(+) (OXENCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)O2N4(+) (OXENCO) (Geo)
C6H16N4O4Co       
        Co(III)N4O2(+) (AETXCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N4O2(+) (AETXCO) (Geo)
C6H16N4O4Co       
        Co(III)N4O2(+) (AETXCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N4O2(+) (AETXCO)
C6H16N4O4Co       
        Co(III)O2N4(+) (OXENCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)O2N4(+) (OXENCO)
C6H18N6O4Co       
        Co(III)N6(+) (NIXGEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N6(+) (NIXGEG) (Geo)
C6H18N6O4Co       
        Co(III)N6(+) (NIXGEG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N6(+) (NIXGEG)
C5O5Co            
        co(co)5 cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(CO)5 cation
C5O5Co            
        co(co)5 cation_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(CO)5 cation (Geo)
C9H19N4O5Co       
        Co(III)N4CO (AMGXCO01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N4CO (AMGXCO01) (Geo)
C9H19N4O5Co       
        Co(III)N4CO (AMGXCO01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N4CO (AMGXCO01)
H12O6Co           
        Co(II)(H2O)6(2+) (NAZVOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)(H2O)6(2+) (NAZVOZ) (Geo)
H12O6Co           
        co(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)(H2O)6
H12O6Co           
        co(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)(H2O)6 (Geo)
C15H21O6Co        
        Co(II)(Acac)3(-) (IKEYAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)(Acac)3(-) (IKEYAY) (Geo)
C6H20N6O6Co       
        Co(III)N4O2(+) (NITNCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N4O2(+) (NITNCO) (Geo)
C6H20N6O6Co       
        Co(III)N4O2(+) (NITNCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N4O2(+) (NITNCO)
C6O12Co           
        co(iii)(ox)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -542.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)(ox)3
C6O12Co           
        co(iii)(ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(iii)(ox)3 (Geo)
FCo               
        cofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) fluoride (Geo)
OFCo              
        cobalt(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide fluoride
F2Co              
        cof2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CoF2
F3Co              
        cobalt trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt trifluoride
C4O4F3SiCo        
        Co(CO)4Si (FUZMAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(CO)3Si (FUZMAO) (Geo)
C10H14S4Co        
        Co(II)S4 (TACACO10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)S4 (TACACO10) (Geo)
C10H14S4Co        
        Co(II)S4 (TACACO10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)S4 (TACACO10)
C9H21S6Co         
        Co(III)S6 (MEDTCO10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)S6 (MEDTCO10) (Geo)
C9H21S6Co         
        Co(III)S6 (MEDTCO10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)S6 (MEDTCO10)
C3H6N3S6Co        
        Co(III)S6 (TDTCCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)S6 (TDTCCO) (Geo)
C3H6N3S6Co        
        Co(III)S6 (TDTCCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)S6 (TDTCCO)
ClCo              
        cobalt(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) chloride
ClCo              
        coclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) chloride (Geo)
C4H19N5ClCo       
        Co(III)N5Cl(2+) (ADETCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N5Cl(2+) (ADETCO) (Geo)
C4H19N5ClCo       
        Co(III)N5Cl(2+) (ADETCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  254.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N5Cl(2+) (ADETCO)
OClCo             
        cobalt(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide chloride
OClCo             
        cooclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide chloride (Geo)
H10N2O2FClCo      
        co(iii)(nh3)2(h2o)2clf
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)(NH3)2(H2O)2ClF
H10N2O2FClCo      
        co(iii)(nh3)2(h2o)2clfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)(NH3)2(H2O)2ClF (Geo)
C9H27P3ClCo       
        Co(I)P3Cl (BUTDEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(I)P3Cl (BUTDEZ) (Geo)
Cl2Co             
        cocl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CoCl2
C2H8N4S2Cl2Co     
        Co(II)S2N2 (COTUCL11) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)S2N2 (COTUCL11) (Geo)
C2H8N4S2Cl2Co     
        Co(II)S2N2 (COTUCL11)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(II)S2N2 (COTUCL11)
Cl3Co             
        cocl3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CoCl3
C6H17N3Cl3Co      
        Co(III)N3Cl3 (AMPRCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N3Cl3 (AMPRCO) (Geo)
C6H17N3Cl3Co      
        Co(III)N3Cl3 (AMPRCO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N3Cl3 (AMPRCO)
C4H12N2SCl3Co     
        Co(III)SN2Cl3 (CATBAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)SN2Cl3 (CATBAA) (Geo)
C4H12N2SCl3Co     
        Co(III)SN2Cl3 (CATBAA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)SN2Cl3 (CATBAA)
Cl4Co             
        Co(II)Cl4(2-) (DMDPCO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)Cl4(2-) (DMDPCO) (Geo)
C8O8Co2           
        co2(co)8
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -283.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Co2(CO)8
C8O8Co2           
        co2(co)8r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co2(CO)8 (Geo)
Cl4Co2            
        cobalt dichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cobalt dichloride, dimer
Ni                
        nickel, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  276.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Nickel, cation
Ni                
        nickel, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  102.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Nickel, atom
H12N4Ni           
        ni(ii)(nh3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  319.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(NH3)4
H12N4Ni           
        ni(ii)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(NH3)4 (Geo)
C4N4Ni            
        Ni(II)(CN)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   99.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(CN)4
C4N4Ni            
        Ni(II)(CN)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(CN)4 (Geo)
C5N5Ni            
        ni(ii)(cn)5r
REF: <B> REF: </B> K. N. Raymond and P. W. R. Corfield, Inorg. Chem., 7, 1362 (1968).
Pentacyanonickelate(II) ion (Geo)
C5N5Ni            
        Pentacyanonickelate(II) ion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  258.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pentacyanonickelate(II) ion
H18N6Ni           
        ni(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  271.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(NH3)6
H18N6Ni           
        ni(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(NH3)6 (Geo)
C6H24N6Ni         
        ni(ii)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(en)3 (Geo)
C8H26N6Ni         
        Ni(II)N6(2+) (AEAMNI10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)N6(2+) (AEAMNI10) (Geo)
C32H16N8Ni        
        nickel phthalocyanine r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel phthalocyanine (Geo)
ONi               
        nickel monoxide
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Nickel monoxide
H6O4Ni            
        cis-Ni(II)(OH)2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)(OH)2.(H2O)2
H6O4Ni            
        cis-Ni(II)(OH)2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)(OH)2.(H2O)2 (Geo)
H6O4Ni            
        trans-Ni(II)(OH)2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)(OH)2.(H2O)2
H6O4Ni            
        trans-Ni(II)(OH)2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)(OH)2.(H2O)2 (Geo)
H7O4Ni            
        Ni(II)(OH).(H2O)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(OH).(H2O)3
H8O4Ni            
        Ni(II)(H2O)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  221.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   16.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2O)4
H8O4Ni            
        Ni(II)(H2O)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2O)4 (Geo)
C4O4Ni            
        ni(co)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -143.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ni(CO)4
C4O4Ni            
        ni(co)4r
REF: <B> REF: </B> L. Hedberg, T. Ijima, K. Hedberg, J. Chem. Phys., 70, 3224 (1979).
Ni(CO)4 (Geo)
C3NO4Ni           
        ni(co)3no
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(CO)3NO
C3NO4Ni           
        ni(co)3nor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(CO)3NO (Geo)
C13H17NO4Ni       
        Ni(II)C4N (VAXSUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)C4N (VAXSUI) (Geo)
C13H17NO4Ni       
        Ni(II)C4N (VAXSUI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)C4N (VAXSUI)
C8H14N4O4Ni       
        Ni(II)(DMG) (NIMGLO10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)(DMG) (NIMGLO10) (Geo)
C8H14N4O4Ni       
        Ni(II)(DMG) (NIMGLO10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(DMG) (NIMGLO10)
H12O6Ni           
        ni(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2O)6
H12O6Ni           
        ni(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2O)6 (Geo)
H12O6Ni           
        Ni(II)O6(2+) (JERNID) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)O6(2+) (JERNID) (Geo)
H12O6Ni           
        Ni(II)O6(2+) (JERNID)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)O6(2+) (JERNID)
C10H18O6Ni        
        Ni(II)O6 (AQACNI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)O6 (AQACNI) (Geo)
C10H12N2O8Ni      
        nickel edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -361.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel EDTA
FNi               
        nickel(i) fluoride
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) fluoride
FNi               
        nifr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) fluoride (Geo)
CH3FNi            
        methyl nickel(ii) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) fluoride
CH3FNi            
        nich3fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) fluoride (Geo)
OF2Ni             
        nickel(iv) oxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide difluoride
OF2Ni             
        niof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide difluoride (Geo)
H4O2F2Ni          
        cis-Ni(II)F2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -214.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)F2.(H2O)2
H4O2F2Ni          
        cis-Ni(II)F2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)F2.(H2O)2 (Geo)
H4O2F2Ni          
        trans-Ni(II)F2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -219.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)F2.(H2O)2
H4O2F2Ni          
        trans-Ni(II)F2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)F2.(H2O)2 (Geo)
C3H8O2F2Ni        
        Ni 2O and 2F r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2O and 2F (Geo)
F4Ni              
        nickel(ii) tetrafluoride D4h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetrafluoride D4h
H18BC4N4OF4Ni     
        Ni(II)OFN4(+) (ENFBNI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)OFN4(+) (ENFBNI) (Geo)
F6Ni              
        ni(iv)f6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Nickel(IV) hexafluoride (Geo)
F6Ni              
        ni(ii)f6r
REF: <B> REF: </B> No reference available, but data are consistent with other data.
Nickel(II) hexafluoride Guessed (Geo)
C14H40Si2P2Ni     
        Ni(II)P2C2 (DILDAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)P2C2 (DILDAD) (Geo)
H12P4Ni           
        ni(ii)(ph3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(PH3)4 (Geo)
F12P4Ni           
        ni(pf3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -953.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ni(PF3)4
C8H14N2S2Ni       
        Ni(II)S2N2 (BAEINI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)S2N2 (BAEINI) (Geo)
C8H14N2S2Ni       
        Ni(II)S2N2 (BAEINI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)S2N2 (BAEINI)
C6H16N6S2Ni       
        Ni(II)(en)2(ncs)2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Ni(II)(en)2(NCS)2 (Geo)
C11H21N2O2S2Ni    
        Ni 2S and 2N r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni complex (Square, 2S and 2N) (Geo)
C11H21N2O2S2Ni    
        Ni 2S and 2N
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni complex (Square, 2S and 2N)
C11H21N2O2S2Ni    
        Ni for Ni-S-C angle r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni complex (Square, 2S and 2N for Ni-S-C) (Geo)
C4H12F2S2Ni       
        cis (Me2S)2NiF2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiF2 (Geo)
C4H12F2S2Ni       
        cis (Me2S)2NiF2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiF2
C4H12F2S2Ni       
        trans (Me2S)2NiF2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiF2 (Geo)
C4H12F2S2Ni       
        trans (Me2S)2NiF2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -162.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiF2
C7H16F2S2Ni       
        Ni 2S and 2F r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2S and 2F (Geo)
C8H20P2S2Ni       
        Ni(II)P2S2 (KUSLOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)P2S2 (KUSLOZ) (Geo)
C2N3S3Ni          
        Ni(II)S2C2(-) (CUSJUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)S2C2(-) (CUSJUV) (Geo)
C2N3S3Ni          
        Ni(II)S2C2(-) (CUSJUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)S2C2(-) (CUSJUV)
H8S4Ni            
        ni(ii)(h2s)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  384.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2S)4
H8S4Ni            
        ni(ii)(h2s)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(H2S)4 (Geo)
H2N4S4Ni          
        ni(II)(N2s2h)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)(N2S2H)2
H2N4S4Ni          
        ni(ii)(n2s2h)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(ii)(N2S2H)2 (Geo)
C8N4S4Ni          
        Ni(III)S4(-) (TROPNJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(III)S4(-) (TROPNJ) (Geo)
C8N4S4Ni          
        Ni(III)S4(-) (TROPNJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   92.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(III)S4(-) (TROPNJ)
C4O4S4Ni          
        Ni(II)S4(2-) (TOXNIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)S4(2-) (TOXNIA) (Geo)
C4O4S4Ni          
        Ni(II)S4(2-) (TOXNIA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)S4(2-) (TOXNIA)
C10H20N2S6Ni      
        Ni(II)S4Br2 (ZOTVUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)S4Br2 (ZOTVUZ) (Geo)
C10H20N2S6Ni      
        Ni(II)S4Br2 (ZOTVUZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)S4Br2 (ZOTVUZ)
ClNi              
        nickel(i) chloride
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) chloride
ClNi              
        niclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) chloride (Geo)
CH3ClNi           
        methyl nickel(ii) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) chloride
CH3ClNi           
        nich3clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) chloride (Geo)
H6O3ClNi          
        Ni(II)Cl.(H2O)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)Cl.(H2O)3
H6O3ClNi          
        Ni(II)Cl.(H2O)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)Cl.(H2O)3 (Geo)
OCl2Ni            
        nickel(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide dichloride
OCl2Ni            
        niocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide dichloride (Geo)
H4O2Cl2Ni         
        cis-Ni(II)Cl2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)Cl2.(H2O)2
H4O2Cl2Ni         
        cis-Ni(II)Cl2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Ni(II)Cl2.(H2O)2 (Geo)
H4O2Cl2Ni         
        trans-Ni(II)Cl2.(H2O)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)Cl2.(H2O)2
H4O2Cl2Ni         
        trans-Ni(II)Cl2.(H2O)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Ni(II)Cl2.(H2O)2 (Geo)
C3H8O2Cl2Ni       
        Ni 2O and 2Cl r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2O and 2Cl (Geo)
C4H12S2Cl2Ni      
        cis (Me2S)2NiCl2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiCl2 (Geo)
C4H12S2Cl2Ni      
        cis (Me2S)2NiCl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiCl2
C4H12S2Cl2Ni      
        trans (Me2S)2NiCl2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiCl2 (Geo)
C4H12S2Cl2Ni      
        trans (Me2S)2NiCl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiCl2
C7H16S2Cl2Ni      
        Ni 2S and 2Cl r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2S and 2Cl (Geo)
H2OCl3Ni          
        Ni(II)Cl3.H2O
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -188.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)Cl3.H2O
H2OCl3Ni          
        Ni(II)Cl3.H2Or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)Cl3.H2O (Geo)
Cl4Ni             
        ni(II)cl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetrachloride D4h (Geo)
Cl4Ni             
        nickel(ii) tetrachloride D4h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -3.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetrachloride D4h
C12H10O2Ni2       
        ni2(cp)2(co)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni2(Cp)2(CO)2
C12H10O2Ni2       
        ni2(cp)2(co)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni2(Cp)2(CO)2 (Geo)
C17H15O2Ni3       
        ni3(cp)3(co)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni3(Cp)3(CO)3 (Geo)
Cu                
        copper (+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  260.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Copper (+)
Cu                
        copper, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Copper, atom
HCu               
        copper hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Copper Hydride
CH3Cu             
        cuch3r
REF: <B> REF: </B> C. W. Bauschlicher, S.R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys., 91, 2399 (1989).
Cu-CH3 (Geo)
H3NCu             
        cu_cat_nh3r
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - NH3 (Geo)
CH3NCu            
        cu_cat_ch2nhr
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - CH2NH (Geo)
CH5NCu            
        cu_cat_ch3nh2r
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - CH3NH2 (Geo)
H12N4Cu           
        cu(ii)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)(NH3)4 (Geo)
C8H24N4Cu         
        Cu(II)N4(2+) (ABUCUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N4(2+) (ABUCUP) (Geo)
H18N6Cu           
        cu(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)(NH3)6 (Geo)
C6H24N6Cu         
        cu(ii)(en)3r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)(en)3 (Geo)
C32H16N8Cu        
        cu-pcr
REF: <B> REF: </B> V. Mastryukov, C.-y. Ruan, M. Fink, Z. Wang, and R. Pachter, J. Mol. Struct., 556, 225-237 (2000).
Copper phthalocyanine (Geo)
OCu               
        cuor
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Cu-O (Geo)
H2OCu             
        cu_cat_h2or
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - H2O (Geo)
CH2OCu            
        cu_cat_ch2or
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - CH2O (Geo)
CH4OCu            
        cu_cat_ch3ohr
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - CH3OH (Geo)
H4O3Cu            
        cu_(oh)2(h2o)r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Copper (OH)2(H2O) (Geo)
H8O4Cu            
        cu(i)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(I)(H2O)4 (Geo)
C10H14O4Cu        
        cu(acac)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Ribeiro, "Proceedings of the 11th Summer School on Coordination Chemistry and Catalysis", J. Ziolkowski, Ed., World Scientific, Singapore (1988).
Cu(Acac)2
C10H14O4Cu        
        Cu(II)O4 (ACACCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O4 (ACACCU) (Geo)
C10H14O4Cu        
        Cu(II)O4 (ACACCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)O4 (ACACCU)
C4H8N2O4Cu        
        Copper cis-diglycine r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper cis-diglycine (Geo)
C4H8N2O4Cu        
        Copper cis-diglycine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Copper cis-diglycine
C4H12N2O4Cu       
        Cu(II)O4N2 (CUAMAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O4N2 (CUAMAC) (Geo)
C4H12N2O4Cu       
        Cu(II)O4N2 (CUAMAC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -214.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)O4N2 (CUAMAC)
C16H11N5O4Cu      
        Copper - 3N plus 2O r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper - 3N plus 2O (Geo)
C4H12N8O4Cu       
        Cu(II)N4(2+) (BUKPOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N4(2+) (BUKPOM) (Geo)
C8H12N8O4Cu       
        Cu(III)N4(-) (BIPLUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(III)N4(-) (BIPLUH) (Geo)
C8H12N8O4Cu       
        Cu(III)N4(-) (BIPLUH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(III)N4(-) (BIPLUH)
H12O6Cu           
        cu(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   90.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)(H2O)6
H12O6Cu           
        cu(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)(H2O)6 (Geo)
N2O6Cu            
        cu(ii)(no3)2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Copper(ii) nitrate (Geo)
C8H20N2O6Cu       
        Cu(II)O4N2 (ABCOPD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O4N2 (ABCOPD) (Geo)
C6H14N4O6Cu       
        Cu(II)O4N2 (AZNICU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O4N2 (AZNICU) (Geo)
C6H14N4O6Cu       
        Cu(II)O4N2 (AZNICU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)O4N2 (AZNICU)
C4H16N6O6Cu       
        Cu(II)N4O2 (COPDEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N4O2 (COPDEN) (Geo)
C4H16N6O6Cu       
        Cu(II)N4O2 (COPDEN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N4O2 (COPDEN)
C4O8Cu            
        Cu(II)O4(2-) (CACLIB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O4(2-) (CACLIB) (Geo)
C4O8Cu            
        Cu(II)O4(2-) (CACLIB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -371.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)O4(2-) (CACLIB)
FCu               
        copper fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper fluoride
FCu               
        copper(i) fluoride
REF: <B>Dipole:</B>    4.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) fluoride
FCu               
        cufr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) fluoride (Geo)
OFCu              
        copper(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide fluoride
OFCu              
        cuofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide fluoride (Geo)
F2Cu              
        copper difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Copper difluoride
H4O2F2Cu          
        Cu(ii)F2(H2O)2r
REF: <B> REF: </B>Inorganic Crystal Structure Database. FIZ Karlsruhe, 2012
Copper(II) difluoride, dihydrate (Geo)
F3Cu              
        copper(ii) trifluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -207.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    1.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) trifluoride, anion
F3Cu              
        cu(ii)f3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) trifluoride, anion (Geo)
F4Cu              
        CuF4(2-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) tetrafluoride, dianion (Geo)
H4O2F4Cu          
        cu(ii)f4(h2o)2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cu(II)F4(H2O)2 (Geo)
SCu               
        cusr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Copper sulfide (Geo)
HSCu              
        copper hydrogen sulfide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper hydrogen sulfide (Geo)
HSCu              
        copper hydrogen sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper hydrogen sulfide
H2SCu             
        cu_cat_h2sr
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - H2S (Geo)
CH4SCu            
        cu_cat_ch3shr
REF: <B> REF: </B> S. Hoyau and G. Ohanessian, (CCSD(T), B3LYP and MP2 calculations) J. Am. Chem. Soc., 119, 2016 (1997).
Cu(+) - CH3SH (Geo)
H2S2Cu            
        cu(sh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(SH)2
H2S2Cu            
        cu(sh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(SH)2 (Geo)
ClCu              
        copper chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    5.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper chloride
ClCu              
        copper(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) chloride
ClCu              
        cuclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) chloride (Geo)
OClCu             
        copper(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide chloride
OClCu             
        cuoclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide chloride (Geo)
CH3Cl2Cu          
        methyl copper(ii) dichlorider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl copper(II) dichloride (Geo)
C7H10N2Cl2Cu      
        Cu(II)N2Cl2 (AEPYCC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N2Cl2 (AEPYCC10) (Geo)
C7H10N2Cl2Cu      
        Cu(II)N2Cl2 (AEPYCC10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N2Cl2 (AEPYCC10)
C6H15N3Cl2Cu      
        Cu(II)N3Cl2 (CLAZCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N3Cl2 (CLAZCU) (Geo)
C6H15N3Cl2Cu      
        Cu(II)N3Cl2 (CLAZCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N3Cl2 (CLAZCU)
H4O2Cl2Cu         
        cu(ii)cl2(h2o)2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Copper(II) dichloride, dihydrate (Geo)
C2H6O2Cl2Cu       
        Cu(II)O2Cl2 (CETDCU10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)O2Cl2 (CETDCU10) (Geo)
C2H6O2Cl2Cu       
        Cu(II)O2Cl2 (CETDCU10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)O2Cl2 (CETDCU10)
C4H12N8O2Cl2Cu    
        Cu(II)Cl2O2N2 (AQCYCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)Cl2O2N2 (AQCYCU) (Geo)
C4H12N8O2Cl2Cu    
        Cu(II)Cl2O2N2 (AQCYCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)Cl2O2N2 (AQCYCU)
C6H14S2Cl2Cu      
        Cu(II)Cl2S2 (BOSMIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)Cl2S2 (BOSMIF) (Geo)
C6H14S2Cl2Cu      
        Cu(II)Cl2S2 (BOSMIF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)Cl2S2 (BOSMIF)
Cl3Cu             
        copper(ii) trichloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) trichloride, anion
Cl3Cu             
        cu(ii)cl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) trichloride, anion (Geo)
Cl4Cu             
        Cu(II)Cl4(2-) (AGAWIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)Cl4(2-) (AGAWIO) (Geo)
Cl4Cu             
        Cu(II)Cl4(2-) (AGAWIO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)Cl4(2-) (AGAWIO)
Cl4Cu             
        CuCl4(2-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) tetrachloride, dianion (Geo)
Cu2               
        copper dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  117.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Copper dimer
Cu2               
        cu2r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Cu-Cu (Geo)
C10H20N4O10Cu2    
        Cu(II)2O10 (ACURCU02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)2O10 (ACURCU02) (Geo)
C10H20N4O10Cu2    
        Cu(II)2O10 (ACURCU02)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -503.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)2O10 (ACURCU02)
C12H28N2O2S2Cl2Cu2
        Cu(II)2N2O2Cl2S2 (BICTAI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)2N2O2Cl2S2 (BICTAI) (Geo)
C12H28N2O2S2Cl2Cu2
        Cu(II)2N2O2Cl2S2 (BICTAI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)2N2O2Cl2S2 (BICTAI)
Cl6Cu2            
        Cu(II)2Cl6(2-) (BPYCCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)2Cl6(2-) (BPYCCU) (Geo)
Cl6Cu2            
        Cu(II)2Cl6(2-) (BPYCCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)2Cl6(2-) (BPYCCU)
Cl3Cu3            
        copper(i) chloride, trimer r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) chloride, trimer (Geo)
Cl3Cu3            
        cu3cl3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cu3Cl3
C6H12N3S3Cl3Cu3   
        CuSCl r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo)
C9H27P3S3Cl3Cu3   
        Cu3Cl3(Me3P=S)3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cyclo-tri-mu-(trimethylphosphine_sulfide)-tris(chlorocopper(i)) (TMPSCU10). (Geo)
C12H36N4Cl4Cu4    
        Cu4Cl4(NMe3)4 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
tetrakis((mu-3-Chloro)-trimethylamino-copper) (Geo)
Zn                
        zinc, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  665.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Zinc, dication
Zn                
        zinc, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  247.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Zinc, cation
Zn                
        zinc, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Zinc, atom
HZn               
        zinc hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Zinc hydride
CH3Zn             
        methyl zinc, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  215.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Methyl zinc, cation
C2H5Zn            
        ethyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Ethyl zinc
C2H6Zn            
        dimethyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethyl zinc
C4H10Zn           
        diethyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    0.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diethyl zinc
C4H10Zn           
        znet2r
REF: <B> REF: </B> A. Almenningen, T. U. Halgaker, A. Haaland, S. Samdal, Acta Chem. Scand., Part A. A36, 159 (1982).
Diethylzinc (Geo)
C4H12Zn           
        zn(ii)c4(2-) (ltmezn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)C4(2-) (LTMEZN) (Geo)
C4H12Zn           
        zn(ii)c4(2-) (ltmezn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  109.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)C4(2-) (LTMEZN)
C6H8Zn            
        c5h5znmer
REF: <B> REF: </B> A. Haaland, S. Samdal, R. Seip, J. Organomet. Chem., 153, 187 (1978).
Cyclopentadienylmethylzinc (Geo)
C6H14Zn           
        di-n-propyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Di-n-propyl zinc
C6H14Zn           
        znpr2r
REF: <B> REF: </B> A. Almenningen, T. U. Halgaker, A. Haaland, S. Samdal, Acta Chem. Scand., Part A. A36, 159 (1982).
Di-n-propylzinc (Geo)
C8H18Zn           
        di-n-butyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    0.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Di-n-butyl zinc
C10H22Zn          
        di-t-butyl zinc
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Di-t-butyl zinc
H12N4Zn           
        zn(ii)n4(2+) (fuzcuy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N4(2+) (FUZCUY) (Geo)
H12N4Zn           
        zn(ii)n4(2+) (fuzcuy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  293.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N4(2+) (FUZCUY)
C6H24N6Zn         
        zn(ii)(en)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  266.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(En)3
C6H24N6Zn         
        zn(ii)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(En)3 (Geo)
C6H24N6Zn         
        zn(ii)n6(2+) (cibkih) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N6(2+) (CIBKIH) (Geo)
C6H24N6Zn         
        zn(ii)n6(2+) (cibkih)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  270.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N6(2+) (CIBKIH)
C12H30N6Zn        
        zn[(c6h9)(nh2)3]2(++)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  255.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn[(C6H9)(NH2)3]2(++)
C12H30N6Zn        
        zn[(c6h9)(nh2)3]2(++)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn[(C6H9)(NH2)3]2(++) (Geo)
C16H11N5O4Zn      
        znn3o2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ZnN3O2
C16H11N5O4Zn      
        znn3o2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ZnN3O2 (Geo)
C10H16O5Zn        
        zn(ii)o5 (acaczm01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O5 (ACACZM01) (Geo)
C10H16O5Zn        
        zn(ii)o5 (acaczm01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -262.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O5 (ACACZM01)
H10O6Zn           
        zn(ii)(h2o)4(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -329.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(OH)2.(H2O)4
H10O6Zn           
        zn(ii)(h2o)4(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(OH)2.(H2O)4 (Geo)
H11O6Zn           
        zn(ii)(h2o)5.oh
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -196.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(H2O)5.OH
H11O6Zn           
        zn(ii)(h2o)5.ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(H2O)5.OH (Geo)
H12O6Zn           
        zn(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(H2O)6
H12O6Zn           
        zn(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)(H2O)6 (Geo)
H12O6Zn           
        zn(ii)o6(2+) (znaqbs) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O6(2+) (ZNAQBS) (Geo)
H12O6Zn           
        zn(ii)o6(2+) (znaqbs)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O6(2+) (ZNAQBS)
C4H10O6Zn         
        zn(ii)o6 (znaqac02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O6 (ZNAQAC02) (Geo)
C4H10O6Zn         
        zn(ii)o6 (znaqac02)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -333.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O6 (ZNAQAC02)
C10H12N2O8Zn      
        zinc (ii) edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -408.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zinc(II) (EDTA)
C10H12N2O8Zn      
        zinc (ii) edtar
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zinc(II) (EDTA) (Geo)
C6H3O12Zn         
        h3zn(ox)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -618.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H3Zn(Ox)3
C6H3O12Zn         
        h3zn(ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
H3Zn(Ox)3 (Geo)
C8H22Si2Zn        
        zn(ch2sime3)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zn(CH2SiMe3)2
C12H36N2Si4Zn     
        zn[n(sime3)2]2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -212.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zn[N(SiMe3)2]2
SZn               
        zinc sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Zinc sulfide
C4H12N2S2Zn       
        zn(ii)s2n2 (xustag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)S2N2 (XUSTAG) (Geo)
C4H12N2S2Zn       
        zn(ii)s2n2 (xustag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)S2N2 (XUSTAG)
C4H6N2O5S2Zn      
        zn(ii)o3s2 (gayzip) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O3S2 (GAYZIP) (Geo)
C4H6N2O5S2Zn      
        zn(ii)o3s2 (gayzip)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -241.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O3S2 (GAYZIP)
C3H9S3Zn          
        [zn(ch3s)3](-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Zn(CH3S)3](-)
C3H9S3Zn          
        [zn(ch3s)3](-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Zn(CH3S)3](-) (Geo)
C4H12S4Zn         
        [zn(ch3s)4](=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Zn(CH3S)4](=)
C12H22O2S4Zn      
        zn(ii)s4o2 (tedvih) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)S4O2 (TEDVIH) (Geo)
C12H22O2S4Zn      
        zn(ii)s4o2 (tedvih)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)S4O2 (TEDVIH)
C11H23N2ClZn      
        Zn(II)N2CCl (CLPDZN)r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N2CCl (CLPDZN) (Geo)
C6H14NO3ClZn      
        zn(ii)o3ncl (ceamzn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O3NCl (CEAMZN) (Geo)
C6H14NO3ClZn      
        zn(ii)o3ncl (ceamzn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O3NCl (CEAMZN)
Cl2Zn             
        zinc dichloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  207.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Zinc dichloride, cation
Cl2Zn             
        zinc dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. G. Cooksey, J. H. D. Eland, C. J. Danby, J. Chem. Soc., Faraday Trans. 2 69, 1558 (1973).
Zinc dichloride
Cl2Zn             
        zncl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Zinc dichloride (Geo)
C4H6N2Cl2Zn       
        zn(ii)n2cl2 (znacet) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N2Cl2 (ZNACET) (Geo)
C4H6N2Cl2Zn       
        zn(ii)n2cl2 (znacet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N2Cl2 (ZNACET)
C5H14N2Cl2Zn      
        zn(ii)n2cl2 (cahgex) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N2Cl2 (CAHGEX) (Geo)
C5H14N2Cl2Zn      
        zn(ii)n2cl2 (cahgex)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N2Cl2 (CAHGEX)
H4O2Cl2Zn         
        zn(ii)o2cl2 (ducneu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O2Cl2 (DUCNEU) (Geo)
H4O2Cl2Zn         
        zn(ii)o2cl2 (ducneu)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O2Cl2 (DUCNEU)
C4H9N3SCl2Zn      
        zn(ii)sncl2 (catszn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)SNCl2 (CATSZN) (Geo)
C4H9N3SCl2Zn      
        zn(ii)sncl2 (catszn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)SNCl2 (CATSZN)
C2H8N4S2Cl2Zn     
        zn(ii)s2cl2 (clstuz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)S2Cl2 (CLSTUZ) (Geo)
C2H8N4S2Cl2Zn     
        zn(ii)s2cl2 (clstuz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)S2Cl2 (CLSTUZ)
Cl4Zn             
        zn(ii)cl4(2-) (abdznc20) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)Cl4(2-) (ABDZNC20) (Geo)
Cl4Zn             
        zn(ii)cl4(2-) (abdznc20)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)Cl4(2-) (ABDZNC20)
C12H24N4S8Zn2     
        zn2[s2c-nme2]4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn2[S2C-NMe2]4
C12H24N4S8Zn2     
        zn2[s2c-nme2]4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn2[S2C-NMe2]4 (Geo)
Ga                
        gallium, trication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> 1390.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium, trication
Ga                
        gallium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  680.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium, dication
Ga                
        gallium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  202.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Gallium, cation
Ga                
        gallium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Gallium, atom
Ga                
        gallium, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Gallium, anion
HGa               
        gahr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium hydride (Geo)
HGa               
        gallium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium hydride
C3H9Ga            
        ga(me)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl gallium (Geo)
C3H9Ga            
        trimethyl gallium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Trimethyl gallium
C6H15Ga           
        ga(et)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triethyl gallium (Geo)
C6H15Ga           
        triethylgallium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Triethylgallium
C12H18Ga          
        ga(iii)(c6)(+) (cuttug) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)(C6)(+) (CUTTUG) (Geo)
C12H18Ga          
        ga(iii)(c6)(+) (cuttug)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  126.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)(C6)(+) (CUTTUG)
C12H27Ga          
        tributylgallium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Tributylgallium
OGa               
        gallium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gallium oxide
HOGa              
        gallium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium hydroxide
C9H11O2Ga         
        ga(iii)o2c2 (bezhap) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)O2C2 (BEZHAP) (Geo)
C9H11O2Ga         
        ga(iii)o2c2 (bezhap)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)O2C2 (BEZHAP)
H3O3Ga            
        ga(oh)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(OH)3
H3O3Ga            
        ga(oh)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(OH)3 (Geo)
C3H9O3Ga          
        ga(ome)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethoxy gallium (Geo)
C3H9O3Ga          
        trimethoxy gallium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethoxy gallium
C15H21O6Ga        
        ga(iii)o6 (acacga) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)O6 (ACACGA) (Geo)
C15H21O6Ga        
        ga(iii)o6 (acacga)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -326.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)O6 (ACACGA)
C18H12O6Ga        
        ga(iii)(pc)3(3-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)(ortho-C6H4O2)3(3-)
C18H12O6Ga        
        ga(iii)(pc)3(3-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)(ortho-C6H4O2)3(3-) (Geo)
C10H12N2O8Ga      
        gallium (iii) edta r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gallium (III) EDTA (Geo)
C10H12N2O8Ga      
        gallium (iii) edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -442.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gallium (III) EDTA
C10H15N2O9Ga      
        ga(iii)(edta) (edtaga01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)(EDTA) (EDTAGA01) (Geo)
C10H15N2O9Ga      
        ga(iii)(edta) (edtaga01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -430.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)(EDTA) (EDTAGA01)
C6O12Ga           
        ga(iii)o6(3-) (cokfir) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)O6(3-) (COKFIR) (Geo)
C6O12Ga           
        ga(iii)o6(3-) (cokfir)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -546.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)O6(3-) (COKFIR)
FGa               
        gafr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium fluoride (Geo)
FGa               
        gallium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium fluoride
C2H6F2Ga          
        ga(iii)c2f2(-) (cupquz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)C2F2(-) (CUPQUZ) (Geo)
C2H6F2Ga          
        ga(iii)c2f2(-) (cupquz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -210.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)C2F2(-) (CUPQUZ)
C2H6NF2Ga         
        [ga(iii)f2.(me2n)](+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ga(III)F2.(Me2N)](+)
C2H6NF2Ga         
        [ga(iii)f2.(me2n)](+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ga(III)F2.(Me2N)](+) (Geo)
F3Ga              
        gaf3r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Gallium trifluoride (Geo)
F3Ga              
        gallium trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -203.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gallium trifluoride
F6Ga              
        ga(iii)f6(3-) (buyfoq01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)F6(3-) (BUYFOQ01) (Geo)
F6Ga              
        ga(iii)f6(3-) (buyfoq01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -258.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)F6(3-) (BUYFOQ01)
C3H9O2SGa         
        ga(ch3o)2(ch3s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(CH3O)2(CH3S)
C3H9O2SGa         
        ga(ch3o)2(ch3s)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(CH3O)2(CH3S) (Geo)
H2F2SGa           
        [ga(iii)f2](+).h2s
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ga(III)F2](+).H2S
H2F2SGa           
        [ga(iii)f2](+).h2sr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ga(III)F2](+).H2S (Geo)
C15H30N3S6Ga      
        ga(iii)s6 (edtcga01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)S6 (EDTCGA01) (Geo)
C15H30N3S6Ga      
        ga(iii)s6 (edtcga01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)S6 (EDTCGA01)
ClGa              
        gaclr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium chloride (Geo)
ClGa              
        gallium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium chloride
C3H9ClGa          
        game3cl_ani_r
REF: <B> REF: </B> U. Anderson, N. Heineking, H. Dreizler, J. Mol. Struct. 137, 296 (1989).
Chlorotrimethyl gallium, anion (Geo)
C2H6Cl2Ga         
        game2cl2_ani_r
REF: <B> REF: </B> U. Anderson, N. Heineking, H. Dreizler, J. Mol. Struct. 137, 296 (1989).
Dichlorodimethyl gallium, anion (Geo)
C5H15N2Cl2Ga      
        ga(iii)cncl2 (afajum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)CNCl2 (AFAJUM) (Geo)
C5H15N2Cl2Ga      
        ga(iii)cncl2 (afajum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)CNCl2 (AFAJUM)
C10H23N2Cl2Ga     
        ga(iii)n2cl2 (abisot) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)N2Cl2 (ABISOT) (Geo)
C10H23N2Cl2Ga     
        ga(iii)n2cl2 (abisot)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)N2Cl2 (ABISOT)
Cl3Ga             
        gacl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gallium trichloride (Geo)
Cl3Ga             
        gallium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -107.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium trichloride
CH3Cl3Ga          
        gamecl3_ani_r
REF: <B> REF: </B> U. Anderson, N. Heineking, H. Dreizler, J. Mol. Struct. 137, 296 (1989).
Trichloromethyl gallium, anion (Geo)
H3NCl3Ga          
        gacl3nh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Gallium trichloride-ammonia (Geo)
H3NCl3Ga          
        gallium trichloride - ammonia complex
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium trichloride - ammonia complex
Cl4Ga             
        ga(iii)cl4(-) (amifil) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)Cl4(-) (AMIFIL) (Geo)
Cl4Ga             
        ga(iii)cl4(-) (amifil)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)Cl4(-) (AMIFIL)
Cl4Ga             
        gacl4_ani_r
REF: <B> REF: </B> U. Anderson, N. Heineking, H. Dreizler, J. Mol. Struct. 137, 296 (1989).
Gallium tetrachloride, anion (Geo)
Ga2               
        gallium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium, dimer
C14H26N4Ga2       
        ga(iii)2n4c4 (dmpzga) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)2N4C4 (DMPZGA) (Geo)
C14H26N4Ga2       
        ga(iii)2n4c4 (dmpzga)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)2N4C4 (DMPZGA)
OGa2              
        ga2or
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Gallium(I) oxide (Geo)
C10H24N2O2Ga2     
        ga(iii)2n2o2c4 (barneo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)2N2O2C4 (BARNEO) (Geo)
C10H24N2O2Ga2     
        ga(iii)2n2o2c4 (barneo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)2N2O2C4 (BARNEO)
C6H12O4Ga2        
        ga(iii)2o4c4 (dmgaox)r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)2O4C4 (DMGAOX) (Geo)
SGa2              
        ga2s
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Ga2S
H4Cl2Ga2          
        ga2cl2h4r
REF: <B> REF: </B> M. J. Goode, A. J. Downs, C. R. Pulham, D. W. H. Rankin, H. E. Robertson, J. Chem. Soc. Chem. Comm., 768 (1988).
Ga2Cl2H4 (Geo)
Cl6Ga2            
        ga2cl6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Gallium trichloride, dimer (Geo)
Cl6Ga2            
        gallium trichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -233.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium trichloride, dimer
Ge                
        germanium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   89.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Germanium, atom
H4Ge              
        geh4r
REF: <B> REF: </B> R. A. Eades, D. A. Dixon, J. Chem. Phys., 72, 3309 (1980).
Germane (Geo)
H4Ge              
        germane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> B. P. Pullen, T. A. Carlson, W. E. Moddeman, G. K. Schweitzer, J. Chem. Phys., 53, 768 (1970).
Germane
CGe               
        germanium carbide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  151.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium carbide
CH6Ge             
        geh3ch3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Methylgermane (Geo)
CH6Ge             
        methylgermane
REF: <B>Dipole:</B>    0.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methylgermane
C2H4Ge            
        germylacetylene
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Germylacetylene
C2H8Ge            
        dimethylgermane
REF: <B>Dipole:</B>    0.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Dimethylgermane
C2H8Ge            
        geeth3r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Ethylgermane (Geo)
C2H8Ge            
        geme2h2r
REF: <B> REF: </B> J. Durig, M. M. Chen, Y. S. Li, J. Phys. Chem., 77, 227 (1973), and E. C. Thomas, V. W. Laurie, J. Chem. Phys., 50, 3512 (1969).
Dimethylgermane (Geo)
C3H9Ge            
        trimethylgermanium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  165.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Trimethylgermanium, cation
C3H9Ge            
        trimethylgermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Trimethylgermanium
C3H10Ge           
        geme3hr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trimethylgermane (Geo)
C3H10Ge           
        trimethylgermane
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Trimethylgermane
C4H12Ge           
        geme4r
REF: <B> REF: </B> J. L. Hencher, F. J. Mistoe, Can. J. Chem., 53, 3542 (1975).
Tetramethylgermanium (Geo)
C4H12Ge           
        tetramethylgermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
Tetramethylgermanium
C7H18Ge           
        t-butyltrimethylgermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
t-Butyltrimethylgermane
C8H20Ge           
        tetraethylgermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetraethylgermanium
C12H28Ge          
        tetrapropylgermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Tetrapropylgermanium
C24H20Ge          
        tetraphenylgermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  106.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Tetraphenylgermanium
C26H20Ge          
        triphenyl phenylethynyl germanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  138.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triphenyl phenylethynyl germanium
C28H28Ge          
        tetrabenzyl germanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   92.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrabenzyl germanium
CH3NGe            
        cyanogermane
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Cyanogermane
CH3NGe            
        geh3cnr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Cyanogermane (Geo)
C5H15NGe          
        dimethylaminetrimethylgermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Dimethylaminetrimethylgermane
H3N3Ge            
        geh3n3r
REF: <B> REF: </B> P. Groner, G. M. Attia, A. B. Mohamad, J. F. Sullivan, Y. S. Li, J. R. Durig, J. Chem. Phys., 91, 1434 (1989).
Germylazide (Geo)
H3N3Ge            
        germylazide
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Groner, G. M. Attia, A. B. Mohamad, J. F. Sullivan, Y. S. Li, J. R. Durig, J. Chem. Phys., 91, 1434 (1989).
Germylazide
OGe               
        geor
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Germanium oxide (Geo)
OGe               
        germanium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Germanium oxide
C4H12OGe          
        methoxytrimethylgermane
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methoxytrimethylgermane
C5H14OGe          
        ethoxytrimethylgermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Ethoxytrimethylgermane
CH3NOGe           
        geh3ncor
REF: <B> REF: </B> J. D. Murdoch, D. W. H. Rankin, B. Beagley, J. Mol. Struct., 31, 291, (1976).
Germyl isocyanate (Geo)
C4H12O2Ge         
        dimethoxydimethylgermane
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Dimethoxydimethylgermane
C4H12O3Ge         
        trimethoxymethylgermane
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Trimethoxymethylgermane
C4H12O4Ge         
        tetramethoxygermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -192.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.
Tetramethoxygermanium
C8H20O4Ge         
        tetraethoxygermanium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tetraethoxygermanium
C15H21O6Ge        
        geo6(+) (acacge) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeO6(+) (ACACGE) (Geo)
C15H21O6Ge        
        geo6(+) (acacge)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -168.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeO6(+) (ACACGE)
FGe               
        gefr
REF: <B> REF: </B> S. Saito, Y. Endo, E. Hirota, J. Mol. Spect., 116, 499 (1986).
Germanium fluoride (Geo)
FGe               
        germanium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium fluoride
H3FGe             
        fluorogermane
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> L. C. Krishner, J. A. Morrison, W. A. Watson, J. Chem. Phys., 57, 1357 (1972).
Fluorogermane
H3FGe             
        geh3fr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Fluorogermane (Geo)
CH5FGe            
        ch3geh2fr
REF: <B> REF: </B> M. Hayashi, S. Kaminaka, M. Fujitake, S. Miyazaki, J. Mol. Spect., 135, 289 (1989).
Methylgermanium fluoride dihydride (Geo)
C6H12NO3FGe       
        geno3f (gaqmeq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeNO3F (GAQMEQ) (Geo)
C6H12NO3FGe       
        geno3f (gaqmeq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -215.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeNO3F (GAQMEQ)
C12H8O4FGe        
        gen4f(-) (beglii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeN4F(-) (BEGLII) (Geo)
C12H8O4FGe        
        gen4f(-) (beglii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -278.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeN4F(-) (BEGLII)
F2Ge              
        gef2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Germanium difluoride (Geo)
F2Ge              
        germanium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Germanium difluoride
C2H6F2Ge          
        geme2f2r
REF: <B> REF: </B> J. E. Drake, R. T. Hemmings, J. L. Hencher, F. M. Mustoe, Q. Shem, J. Chem. Soc., Dalton Trans., 394, (1976).
Dimethylgermanium difluoride (Geo)
C14H24N2O2F2Ge    
        gec2o2f2 (libzax) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeC2O2F2 (LIBZAX) (Geo)
C14H24N2O2F2Ge    
        gec2o2f2 (libzax)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -270.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeC2O2F2 (LIBZAX)
CH3F3Ge           
        gemef3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trifluoromethylgermane (Geo)
CH3F3Ge           
        methyltrifluorogermane
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methyltrifluorogermane
F4Ge              
        germanium tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -284.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> CODATA, J. Chem. Thermod., 10, 903 (1978).
REF: <B>I.P.:</B>   16.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Germanium tetrafluoride
C10H10N2F4Ge      
        gef4n2 (humcoh) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeF4N2 (HUMCOH) (Geo)
C10H10N2F4Ge      
        gef4n2 (humcoh)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -252.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeF4N2 (HUMCOH)
F6Ge              
        gef6(2-) (iwoqoa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeF6(2-) (IWOQOA) (Geo)
F6Ge              
        gef6(2-) (iwoqoa)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -436.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeF6(2-) (IWOQOA)
C3F11Ge           
        gec3f2(-) (fexfuj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeC3F2(-) (FEXFUJ) (Geo)
C3F11Ge           
        gec3f2(-) (fexfuj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -684.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeC3F2(-) (FEXFUJ)
H6SiGe            
        geh3sih3r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Germylsilane (Geo)
F6SiGe            
        gef3-sif3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeF3-SiF3 (Geo)
SGe               
        germanium sulfide
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Germanium sulfide
SGe               
        gesr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Germanium sulfide (Geo)
CH3NSGe           
        geh3ncsr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Germyl isothiocyanate (Geo)
H3F2PSGe          
        geh3spf2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Difluoro(germylthio)phosphine (Geo)
C6H6N2S2Ge        
        gec2s2 (asowag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeC2S2 (ASOWAG) (Geo)
C6H6N2S2Ge        
        gec2s2 (asowag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeC2S2 (ASOWAG)
ClGe              
        germanium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium chloride
H3ClGe            
        chlorogermane
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Chlorogermane
H3ClGe            
        geh3clr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Chlorogermane (Geo)
C3H9ClGe          
        geclme3r
REF: <B> REF: </B> J. Durig, K. L. Hellams, J. Mol. Struct., 29, 349 (1975).
Trimethylchlorogermane (Geo)
C3H9ClGe          
        trimethylchlorogermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. R. Drake, K. Gorzelska, J. Electron Spectrosc., 21, 1981 (1981).
Trimethylchlorogermane
C12H8O4ClGe       
        geo4cl(-) (cldxge) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeO4Cl(-) (CLDXGE) (Geo)
C12H8O4ClGe       
        geo4cl(-) (cldxge)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeO4Cl(-) (CLDXGE)
F3ClGe            
        gef3clr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Chlorotrifluorogermane (Geo)
C12H8O2S2ClGe     
        ges2o2cl(-) (cutkor) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeS2O2Cl(-) (CUTKOR) (Geo)
C12H8O2S2ClGe     
        ges2o2cl(-) (cutkor)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeS2O2Cl(-) (CUTKOR)
Cl2Ge             
        gecl2 (dioxgc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCl2 (DIOXGC) (Geo)
Cl2Ge             
        gecl2 (dioxgc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCl2 (DIOXGC)
Cl2Ge             
        gecl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Germanium dichloride (Geo)
Cl2Ge             
        germanium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium dichloride
C2H6Cl2Ge         
        dimethylgermanium dichloride
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Dimethylgermanium dichloride
C2H6Cl2Ge         
        geme2cl2r
REF: <B> REF: </B> J. E. Drake, H. L. Hencher, Q. Shem, Can. J. Chem., 55, 1104 (1977).
Dimethylgermanium dichloride (Geo)
C4H8S3Cl2Ge       
        gecl2s2 (cttger) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCl2S2 (CTTGER) (Geo)
C4H8S3Cl2Ge       
        gecl2s2 (cttger)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCl2S2 (CTTGER)
Cl3Ge             
        gecl3(-) (fassuo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCl3(-) (FASSUO) (Geo)
Cl3Ge             
        gecl3(-) (fassuo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -165.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCl3(-) (FASSUO)
HCl3Ge            
        gehcl3r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trichlorogermane (Geo)
CH3Cl3Ge          
        gemecl3r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Trichloromethylgermane (Geo)
CH3Cl3Ge          
        trichloromethylgermane
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Trichloromethylgermane
C3H5O2Cl3Ge       
        geccl3 (bosbiu01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCCl3 (BOSBIU01) (Geo)
C3H5O2Cl3Ge       
        geccl3 (bosbiu01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -201.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCCl3 (BOSBIU01)
Cl4Ge             
        germanium tetrachloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  156.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium tetrachloride, cation
Cl4Ge             
        gecl4r
REF: <B> REF: </B> Y. Morino, Y. Nakamura, T. Iijima, J. Chem. Phys., 32, 643 (1960).
Germanium tetrachloride (Geo)
Cl4Ge             
        germanium tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. J. Bassett, D. R. Lloyd, J. Chem. Soc. A, 641 (1971).
Germanium tetrachloride
C8O5F9MnGe        
        Mn(CO)5Ge (BUSVOA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)5Ge (BUSVOA) (Geo)
Ge2               
        germanium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  113.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium, dimer
H6Ge2             
        digermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Digermane
H6Ge2             
        ge2h6r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Digermane (Geo)
C6H18Ge2          
        hexamethyl digermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
Hexamethyl digermane
C12H30Ge2         
        (geme3)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hexaethyl digermane (Geo)
C12H30Ge2         
        hexaethyl digermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hexaethyl digermane
C36H30Ge2         
        hexaphenyldigermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  156.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexaphenyldigermane
C6H18OGe2         
        bis(trimethylgermanium) oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Bis(trimethylgermanium) oxide
C6H18OGe2         
        ge2me6or
REF: <B> REF: </B> L. V. Vilkov, N. A. Tarensenko, Zh. Strukt. Khim., 10, 102 (1969).
Bis(trimethylgermanium) oxide (Geo)
C36H30OGe2        
        (c6h5)3ge-o-ge(c6h5)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(C6H5)3Ge-O-Ge(c6h5)3
H6F2P2Ge2         
        f2p2ge2h6r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
1,1-Difluoro-2,2-digermyldiphosphane (Geo)
C4H4Cl4Ge2        
        ge2c4cl4 (cgechd10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ge2C4Cl4 (CGECHD10) (Geo)
C4H4Cl4Ge2        
        ge2c4cl4 (cgechd10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ge2C4Cl4 (CGECHD10)
H8Ge3             
        trigermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Trigermane
H9NGe3            
        trigermylamine
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trigermylamine
H9PGe3            
        pge3h9r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trigermylphosphine (Geo)
C3H6Cl6Ge3        
        ge3c3cl6 (fitgof) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ge3C3Cl6 (FITGOF) (Geo)
C3H6Cl6Ge3        
        ge3c3cl6 (fitgof)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ge3C3Cl6 (FITGOF)
As                
        arsenic, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  731.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Arsenic, dication
As                
        arsenic, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  298.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Arsenic, cation
As                
        arsenic, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Arsenic, atom
H2As              
        ash2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Arsine radical (Geo)
H3As              
        arsine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Arsine
H3As              
        ash3r
REF: <B> REF: </B> G. A. McRae, M. C. L. Gerry, M. Wong, I. Ozier, E. A. Cohen, J. Mol. Spect., 123, 321 (1987).
Arsine (Geo)
C3H9As            
        asme3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Trimethylarsine (Geo)
C3H9As            
        trimethylarsine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trimethylarsine
C4H12As           
        as(v)c4(+) (masinc10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)C4(+) (MASINC10) (Geo)
C4H12As           
        as(v)c4(+) (masinc10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)C4(+) (MASINC10)
C6H15As           
        triethylarsine_dft
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triethylarsine (DFT)
C18H15As          
        triphenylarsine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   97.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Triphenylarsine
NAs               
        arsenic nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Arsenic nitride
H4NAs             
        ash2-nh2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
AsH2-NH2
H4NAs             
        ash2-nh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
AsH2-NH2 (Geo)
C3H6NAs           
        as(iii)c3 (cnmars) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)C3 (CNMARS) (Geo)
C3H6NAs           
        as(iii)c3 (cnmars)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)C3 (CNMARS)
C3N3As            
        asc3n3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Arsenic tricyanide (Geo)
C3H9OAs           
        as(v)c3o (asoxca) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)C3O (ASOXCA) (Geo)
C3H9OAs           
        as(v)c3o (asoxca)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)C3O (ASOXCA)
H3O3As            
        as(oh)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(OH)3
H3O3As            
        as(oh)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(OH)3 (Geo)
C3H9O3As          
        trimethyl arsenite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethyl arsenite
C6H7O3As          
        as(v)o3c (arsacp) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)O3C (ARSACP) (Geo)
C6H7O3As          
        as(v)o3c (arsacp)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)O3C (ARSACP)
C6H15O3As         
        triethyl arsenite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -156.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethyl arsenite
C9H21O3As         
        tri-n-propyl arsenite
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-propyl arsenite
H2O4As            
        as(v)o4(-) (dayqav) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)O4(-) (DAYQAV) (Geo)
H2O4As            
        as(v)o4(-) (dayqav)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)O4(-) (DAYQAV)
C4H9O5As          
        as(v)o5 (htoasp) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)O5 (HTOASP) (Geo)
C4H9O5As          
        as(v)o5 (htoasp)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -195.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)O5 (HTOASP)
F3As              
        arsenic trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -187.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   12.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Arsenic trifluoride
F3As              
        asf3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Arsenic trifluoride (Geo)
F5As              
        arsenic pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -295.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Arsenic pentafluoride
F5As              
        asf5r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Arsenic pentafluoride (Geo)
F6As              
        as(v)f6(-) (bonmog) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)F6(-) (BONMOG) (Geo)
F6As              
        as(v)f6(-) (bonmog)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -447.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)F6(-) (BONMOG)
C3F9As            
        asc3f9r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Triperfluoromethylarsine (Geo)
H9Si3As           
        assi3h9r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trisilylarsine (Geo)
SAs               
        arsenic sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Arsenic sulfide
C2H6ClAs          
        dimethylarsenic chloride
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Dimethylarsenic chloride
C4H10N2ClAs       
        as(iii)n2cl (lewvis) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)N2Cl (LEWVIS) (Geo)
C4H10N2ClAs       
        as(iii)n2cl (lewvis)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)N2Cl (LEWVIS)
CH3Cl2As          
        methylarsenic dichloride
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methylarsenic dichloride
Cl3As             
        arsenic trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Arsenic trichloride
Cl3As             
        ascl3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Arsenic trichloride (Geo)
C3H9NCl3As        
        as(iii)ncl3 (asctma) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)NCl3 (ASCTMA) (Geo)
C3H9NCl3As        
        as(iii)ncl3 (asctma)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)NCl3 (ASCTMA)
Cl5As             
        arsenic pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Arsenic pentachloride
Cl5As             
        ascl5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Arsenic pentachloride (Geo)
As2               
        arsenic, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Arsenic, dimer
C2H6As2           
        asasc (arsmet) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
AsAsC (ARSMET) (Geo)
C2H6As2           
        asasc (arsmet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
AsAsC (ARSMET)
O2F8As2           
        as(v)f4o2(2-) (pydfas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)F4O2(2-) (PYDFAS) (Geo)
O2F8As2           
        as(v)f4o2(2-) (pydfas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -627.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)F4O2(2-) (PYDFAS)
C4F12As2          
        as(iii)2c4 (hirciu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)2C4 (HIRCIU) (Geo)
C4F12As2          
        as(iii)2c4 (hirciu)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -624.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)2C4 (HIRCIU)
C4H12S2As2        
        as(v)(iii)c4s2 (dmsars) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)(III)C4S2 (DMSARS) (Geo)
C4H12S2As2        
        as(v)(iii)c4s2 (dmsars)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)(III)C4S2 (DMSARS)
C10H10F12TiAs2    
        Ti(IV)Cp2F2 (VAJXEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)Cp2F2 (VAJXEJ) (Geo)
C18H34S2Cl2TiAs2  
        Ti(IV)As2S2Cl2 (CIRHUG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)As2S2Cl2 (CIRHUG) (Geo)
As3               
        arsenic, trimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Arsenic, trimer
C5H9S3As3         
        as(iii)s2c (marsta) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)S2C (MARSTA) (Geo)
C5H9S3As3         
        as(iii)s2c (marsta)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)S2C (MARSTA)
As4               
        arsenic, tetramer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Arsenic, tetramer
C2H4O4As4         
        as(iii)o2c (asoxad) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)O2C (ASOXAD) (Geo)
C2H4O4As4         
        as(iii)o2c (asoxad)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)O2C (ASOXAD)
O6As4             
        arsenic trioxide dimer
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Arsenic trioxide dimer
O6As4             
        as4o6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -254.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As4O6
O6As4             
        as4o6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As4O6 (Geo)
C5H15As5          
        as(iii)as2c (asmeth) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)As2C (ASMETH) (Geo)
C5H15As5          
        as(iii)as2c (asmeth)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)As2C (ASMETH)
Se                
        selenium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  276.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Selenium, cation
Se                
        selenium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Selenium, atom
HSe               
        selenyl radical
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Selenyl radical
H2Se              
        h2ser
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Hydrogen selenide (Geo)
H2Se              
        hydrogen selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Hydrogen selenide
CSe               
        secr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Selenium carbide (Geo)
CH4Se             
        ch3sehr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Methylselenium hydride (Geo)
C2H6Se            
        dimethylselenium
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethylselenium
C2H6Se            
        seethr
REF: <B> REF: </B> J. Nakagawa, H. Okutani, M. Hayashi, J. Mol. Spectrosc., 94, 410 (1982).
Ethyl selanol (anti) (Geo)
C2H6Se            
        seme2r
REF: <B> REF: </B> J. F. Beecher, J. Mol. Spectrosc., 21, 414 (1966).
Dimethylselenium (Geo)
C4H4Se            
        c4h4ser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Selenophene (Geo)
C4H4Se            
        selenophene
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Selenophene
C4H8Se            
        c4h8ser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Tetrahydroselenophene (Geo)
C4H8Se            
        tetrahydroselenophene
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetrahydroselenophene
C4H10Se           
        diethylselenium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diethylselenium
H3NSe             
        seh-nh2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeH-NH2
H3NSe             
        seh-nh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeH-NH2 (Geo)
HCNSe             
        secnhr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Isoselenocyanic acid (Se=C=N-H) (Geo)
OSe               
        seor
REF: <B> REF: </B> E. H. Fink, K. D. Setzer, J. Mol. Spect., 125, 66 (1987).
Selenium oxide (Geo)
COSe              
        ocsr
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Carbon oxyselenide (Geo)
O2Se              
        selenium dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Selenium dioxide
O2Se              
        seo2r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Selenium dioxide (Geo)
O3Se              
        seo3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Selenium trioxide (Geo)
H6O6Se            
        se(oh)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Selenic acid (Se(OH)6) (Geo)
FSe               
        selenium fluoride
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Selenium fluoride
CF2Se             
        secf2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Selenocarbonyl difluoride (Geo)
OF2Se             
        sef2or
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Selenyl fluoride (Geo)
O2F2Se            
        seo2f2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Selenoyl fluoride (SeO2F2) (Geo)
F4Se              
        sef4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Selenium tetrafluoride (Geo)
F4Se              
        Selenium tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Selenium tetrafluoride
F6Se              
        sef6r
REF: <B> REF: </B> L. S. Bartell, A. Jin, J. Mol. Struct., 118, 47 (1984).
Selenium hexafluoride (Geo)
F6Se              
        selenium hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -255.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Selenium hexafluoride
F6Se              
        sef6(=)
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeF6(=) (Geo)
C2F6Se            
        sec2f6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Diperfluoromethyl selenide (Geo)
SiSe              
        sesir
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Silicon selenide (Geo)
SiSe              
        silicon selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Silicon selenide
H6Si2Se           
        sesi2h6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Disilyl selenide (Geo)
HF2PSe            
        sepf2hr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Difluorophosphine selenide (Geo)
CSSe              
        csser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Carbon sulfide selenide (Geo)
CSSe              
        thiocarbonyl selenide
REF: <B>Dipole:</B>    0.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Thiocarbonyl selenide
Cl2Se             
        secl2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Selenium dichloride (Geo)
Cl2Se             
        selenium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Selenium dichloride
OCl2Se            
        seocl2r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Selenyl chloride (Geo)
Cl6Se             
        secl6(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeCl6(=) (Geo)
ZnSe              
        zinc selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Zinc selenide
GeSe              
        germanium selenide
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Germanium selenide
GeSe              
        geser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Germanium selenide (Geo)
AsSe              
        arsenic selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Arsenic selenide
CSe2              
        carbon diselenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Carbon diselenide
C2H6Se2           
        se2me2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Me-Se-Se-Me (Geo)
C12H10Se2         
        (c6h5)-se-se-(c6h5)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(C6H5)-Se-Se-(C6H5)
C14H14Se2         
        c6h5-ch2-se-se-ch2-c6h5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
C6H5-CH2-Se-Se-CH2-C6H5
Cl2Se2            
        clsesecl
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
ClSeSeCl
Cl2Se2            
        Se2Cl2r
REF: <B> REF: </B>Inorganic Crystal Structure Database. FIZ Karlsruhe, 2012
Diselenium dichloride (Geo)
C7H10O3ClMnSe2    
        Mn(CO)3ClSe2 (GONTIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)3ClSe2 (GONTIM) (Geo)
C7H16GeSe2        
        me4se2gec3r
REF: <B> REF: </B> S. Tomoda, M. Shimoda, M. Sanami, Y. Takeuchi, Y. Litaka, J. Chem. Soc. Chem. Comm., 1304 (1989).
Tetramethyldiselenagermacyclohexane (Geo)
Se3               
        selenium, trimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Selenium, trimer
P4Se3             
        p4se3r
REF: <B> REF: </B> C. Aubauer, T. M. Klapoetke, and A. Schulz, J. Mol. Struct., 6, 76-85 (2000).
P4Se3 (Geo)
Cl16Se4           
        se4cl16
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Se4Cl16
Cl16Se4           
        se4cl16r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Se4Cl16 (Geo)
Br                
        bromine, cation (br(+))
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  273.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bromine, cation (Br(+))
Br                
        bromine, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Bromine, atom
Br                
        bromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromide, anion
HBr               
        hydrogen bromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  261.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NBS Technical Note 270-3, Jan. (1968).
Hydrogen bromide, cation
HBr               
        hbrr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Hydrogen bromide (Geo)
HBr               
        hydrogen bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   11.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).
Hydrogen bromide
HeBr              
        hebrr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Helium bromide anion (Geo)
LiBr              
        librr
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Lithium bromide (Geo)
LiBr              
        lithium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Spectroscopic Properties of Inorganic and Organometallic Compounds", Royal Society of Chemistry, Spottiswoode Ballantyne Ltd., Colchester and London, 1980, Vol. 14.
REF: <B>Dipole:</B>    7.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium bromide
BeBr              
        beryllium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium bromide
BBr               
        boron bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron bromide
CH3Br             
        bromomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromomethane
CH3Br             
        ch3brr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Bromomethane (Geo)
HC2Br             
        bromoacetylene
REF: <B>Dipole:</B>    0.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. Scharffenberg, Theo. Chim. Acta 49, 115 (1978).
Bromoacetylene
HC2Br             
        c2hbrr
REF: <B> REF: </B> H. Jones, J. Sheridan, O. Stiefvater, Z. Naturforsch., A32, 866 (1977).
Bromoacetylene (Geo)
C2H3Br            
        bromoethylene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromoethylene
C2H5Br            
        bromoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromoethane
C3H5Br            
        3-bromopropene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).
3-Bromopropene
C3H7Br            
        1-bromopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Bromopropane
C3H7Br            
        2-bromopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Natl. Bur. Stand. Selected Values of Chemical and Thermodynamic Properties, Rossini, 1st Feb. (1952).
2-Bromopropane
C6H5Br            
        bromobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromobenzene
C10H7Br           
        1-bromonaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromonaphthalene
C10H7Br           
        2-bromonaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Bromonaphthalene
C12H25Br          
        1-bromo-dodecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromo-dodecane
C16H33Br          
        1-bromo-hexadecane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromo-hexadecane
CNBr              
        brcnr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cyanogen bromide (Geo)
CNBr              
        cyanogen bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Cyanogen bromide
C2H3N2Br          
        3-bromo-3-methyldiazirine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Bromo-3-methyldiazirine
H15LiC15N3Br      
        li(i)n3br (jeprol) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3Br (JEPROL) (Geo)
H15LiC15N3Br      
        li(i)n3br (jeprol)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N3Br (JEPROL)
H27LiC21N3Br      
        li(i)n3br (gajyev) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3Br (GAJYEV) (Geo)
H27LiC21N3Br      
        li(i)n3br (gajyev)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N3Br (GAJYEV)
C14H21N7Br        
        (mecn)7.br(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(MeCN)7.Br(-)
OBr               
        bromine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NBS Technical Note 270-3, Jan. (1968).
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. R. Byfleet, A. Carrington, D. K. Russell, Mol. Phys., 10, 271 (1971).
Bromine oxide
HOBr              
        hypobromous acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. L. De Kock, B. R. Higginson, D. R. Lloyd, A. Breeze, D. W. J. Cruickshank, D. R. Armstrong, Mol. Phys., 24, 1059 (1972).
Hypobromous acid
HC2OBr            
        brhccor
REF: <B> REF: </B> N. P. C. Westwood, W. Lewis-Bevan, M. C. L. Gerry, J. Mol. Spectr., 136, 93 (1989).
Bromoketene (Geo)
C2H3OBr           
        acetyl bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).
Acetyl bromide
C2H3OBr           
        ch3cobrr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Acetyl bromide (Geo)
C7H5OBr           
        benzoyl bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Benzoyl bromide
NOBr              
        brnor
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
BrNO (Geo)
NOBr              
        nitrosyl bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrosyl bromide
H20LiC8O4Br       
        li(i)o4br (cesjuf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4Br (CESJUF) (Geo)
H20LiC8O4Br       
        li(i)o4br (cesjuf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -254.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4Br (CESJUF)
H10LiO5Br         
        li(+)(h2o)5.br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -359.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.Br
H10LiO5Br         
        li(+)(h2o)5.brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.Br (Geo)
FBr               
        brfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine fluoride (Geo)
FBr               
        bromine fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Bromine fluoride
O3FBr             
        brfo3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Perbromyl fluoride (Geo)
BF2Br             
        bromodifluoroborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -196.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Bromodifluoroborane
HCF2Br            
        bromodifluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bromodifluoromethane
C2H3F2Br          
        1-bromo-1,1-difluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromo-1,1-difluoroethane
F3Br              
        brf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine trifluoride (Geo)
F3Br              
        bromine trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine trifluoride
CF3Br             
        bromotrifluoromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. P. Cox, G. Duxbury, J. A. Hardy, Y. Kawashima J. Chem. Soc. Faraday 2 76, 339 (1980).
REF: <B>I.P.:</B>   12.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromotrifluoromethane
CF3Br             
        cbrf3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluorobromomethane (Geo)
C2H2F3Br          
        1-bromo-2,2,2-trifluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromo-2,2,2-trifluoroethane
F5Br              
        brf5r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Bromine pentafluoride (Geo)
F5Br              
        bromine pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine pentafluoride
C6F5Br            
        bromopentafluorobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bromopentafluorobenzene
NeBr              
        nebrr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Neon bromide anion (Geo)
NaBr              
        nabrr
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Sodium bromide (Geo)
NaBr              
        sodium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    9.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sodium bromide
MgBr              
        magnesium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium bromide
MgBr              
        mgbrr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium bromide (Geo)
C8H16O2MgBr       
        mg(ii)o2br(+) (basliq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O2Br(+) (BASLIQ) (Geo)
C10H25O2MgBr      
        mg(ii)cbro2 (emgbre10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)CBrO2 (EMGBRE10) (Geo)
C10H25O2MgBr      
        mg(ii)cbro2 (emgbre10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -192.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)CBrO2 (EMGBRE10)
C10H25O2MgBr      
        mgetbro2et4r
REF: <B> REF: </B> L. J. Guggenberger, R. E. Rundle, J. Am. Chem. Soc., 86, 5344 (1964).
EtMgBr.(Et2O)2 (Geo)
AlBr              
        albrr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum bromide (Geo)
SiBr              
        silicon bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Silicon bromide
H3SiBr            
        bromosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Farber, R. D. Srivastava, Chem. Phys. Lett., 60, 216, (1979).
Bromosilane
C3H9SiBr          
        trimethylbromosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylbromosilane
F3SiBr            
        sif3brr
REF: <B> REF: </B> A. P. Cox, I. C. Ewart, T. R. Gayton, J. Mol. Spect., 125, 76 (1987).
Trifluorobromosilane (Geo)
C9H21Si4Br        
        sic3br (brmsad) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiC3Br (BRMSAD) (Geo)
C9H21Si4Br        
        sic3br (brmsad)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiC3Br (BRMSAD)
PBr               
        phosphorus bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Phosphorus bromide
F5SBr             
        brsf5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sulfur pentafluoride bromide (Geo)
F2PSBr            
        brf2psr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Thiophosphoryl monobromide difluoride (Geo)
ClBr              
        bromine chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  260.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Bromine chloride, cation
ClBr              
        brclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine chloride (Geo)
ClBr              
        bromine chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. R. Nair, Kemiai Kozl 52, 431 (1979).
Bromine chloride
CH2ClBr           
        bromochloromethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bromochloromethane
CH2ClBr           
        ch2clbrr
REF: <B> REF: </B> Y. Niide, I. Ohkoshi, J. Mol. Spectr., 136, 17 (1989).
Bromochloromethane (Geo)
C2H4ClBr          
        1-bromo-1-chloroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Bromo-1-chloroethane
C9H5NOClBr        
        5-chloro-8-bromo-8-hydroxyquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5-Chloro-8-bromo-8-hydroxyquinoline
CCl3Br            
        trichlorobromomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trichlorobromomethane
ArBr              
        arbrr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Argon bromide anion (Geo)
KBr               
        kbrr
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium bromide (Geo)
KBr               
        potassium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Potassium bromide
H10O5KBr          
        k(+)(h2o)5.br r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.Br (Geo)
H10O5KBr          
        k(+)(h2o)5.br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -351.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.Br
CaBr              
        cabrr
REF: <B> REF: </B> K. Moller, H.-U. Schutze-Pahlmann, J. Hoeft, T. Torring, Chem. Phys., 68, 399 (1982).
Calcium monobromide (Geo)
CaBr              
        calcium monobromide
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).
Calcium monobromide
HOCaBr            
        calcium hydroxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Calcium hydroxide bromide
H10O5CaBr         
        ca(++)(h2o)5.br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -253.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.Br
H10O5CaBr         
        ca(++)(h2o)5.brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.Br (Geo)
ScBr              
        scandium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) bromide
ScBr              
        scbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) bromide (Geo)
OScBr             
        scandium(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide bromide
OScBr             
        scobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide bromide (Geo)
FClScBr           
        sc_fclbrr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Scandium F Cl Br (Geo)
TiBr              
        tibrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) bromide (Geo)
TiBr              
        titanium(i) bromide
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) bromide
VBr               
        vanadium(i) bromide
REF: <B>Dipole:</B>    5.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) bromide
VBr               
        vbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) bromide (Geo)
O2VBr             
        vanadium(v) bromide dioxide
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) bromide dioxide
O2VBr             
        vo2brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) bromide dioxide (Geo)
C9H10NO6VBr       
        V(IV)O5N (AVIDUE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(IV)O5N (AVIDUE) (Geo)
CrBr              
        chromium(i) bromide
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) bromide
CrBr              
        crbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) bromide (Geo)
MnBr              
        manganese(i) bromide
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) bromide
MnBr              
        mnbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) bromide (Geo)
C5O5MnBr          
        mn(co)5br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -210.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5Br
FeBr              
        febrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) bromide (Geo)
FeBr              
        iron(i) bromide
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) bromide
C6H5O3FeBr        
        FeC6Br (ALCFEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeC6Br (ALCFEA) (Geo)
C6H5O3FeBr        
        FeC6Br (ALCFEA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeC6Br (ALCFEA)
H10O5FeBr         
        Fe(II)(H2O)5.Br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.Br
H10O5FeBr         
        Fe(II)(H2O)5.Brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)(H2O)5.Br (Geo)
C4H8O7FeBr        
        fe_2h2o_br_oxyr
REF: <B> REF: </B> A. K. Powell, J. M. Charnock, A. C. Flood, C. D. Garner, M. J. Ware, W. Clegg, J. Chem. Soc., Dalton Trans, 203 (1992).
Diaqua-bromo-(oxydiacetato-O,O',O")-iron(III) (Geo)
CoBr              
        cobalt(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) bromide
CoBr              
        cobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) bromide (Geo)
OCoBr             
        cobalt(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide bromide
OCoBr             
        coobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide bromide (Geo)
C4H8N4O5CoBr      
        Co(III)N4BrO (BUKPIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N4BrO (BUKPIG) (Geo)
C4H8N4O5CoBr      
        Co(III)N4BrO (BUKPIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N4BrO (BUKPIG)
CH3OFCoBr         
        coofbr(ch3)r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Methyl cobalt oxide fluoride bromide (Geo)
H4NPSCoBr         
        co_pnsbrr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Cobalt PH2 NH2 S Br (Geo)
NiBr              
        nibrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) bromide (Geo)
NiBr              
        nickel(i) bromide
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) bromide
CH3NiBr           
        methyl nickel(ii) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) bromide
CH3NiBr           
        nich3brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) bromide (Geo)
HSNiBr            
        ni_sbrr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Nickel SH Br (Geo)
H5NPSNiBr         
        ni_pnsbrr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Nickel PH2 NH2 SH Br (Geo)
C8H20N2S3NiBr     
        Ni(II)S3N2Br(+) (BRUCUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(II)S3N2Br(+) (BRUCUB) (Geo)
C8H20N2S3NiBr     
        Ni(II)S3N2Br(+) (BRUCUB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni(II)S3N2Br(+) (BRUCUB)
CuBr              
        copper(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) bromide
CuBr              
        cubrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) bromide (Geo)
OCuBr             
        copper(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide bromide
OCuBr             
        cuobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide bromide (Geo)
C8H20N2S3CuBr     
        Cu(II)S3N2Br(+) (BRUCUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)S3N2Br(+) (BRUCUA) (Geo)
C8H20N2S3CuBr     
        Cu(II)S3N2Br(+) (BRUCUA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  103.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)S3N2Br(+) (BRUCUA)
C12H30N4ZnBr      
        zn(ii)n4br(+) (daeazn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N4Br(+) (DAEAZN) (Geo)
C12H30N4ZnBr      
        zn(ii)n4br(+) (daeazn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N4Br(+) (DAEAZN)
GaBr              
        gabrr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium bromide (Geo)
GaBr              
        gallium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Gallium bromide
GeBr              
        germanium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium bromide
H3GeBr            
        bromogermane
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Bromogermane
H3GeBr            
        geh3brr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Bromogermane (Geo)
C3H9GeBr          
        geme3brr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Bromotrimethylgermane (Geo)
C3H9GeBr          
        trimethylbromogermane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. R. Drake, K. Gorzelska, J. Electron Spectrosc., 21, 1981 (1981).
Trimethylbromogermane
C6H12NO3GeBr      
        geo3br (buwcur) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeO3Br (BUWCUR) (Geo)
C6H12NO3GeBr      
        geo3br (buwcur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -162.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeO3Br (BUWCUR)
C12H8O4GeBr       
        geo4br(-) (cutlae) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeO4Br(-) (CUTLAE) (Geo)
C12H8O4GeBr       
        geo4br(-) (cutlae)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -226.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeO4Br(-) (CUTLAE)
C5H12NS2GeBr      
        gec2s2br (kadkop) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeC2S2Br (KADKOP) (Geo)
C5H12NS2GeBr      
        gec2s2br (kadkop)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeC2S2Br (KADKOP)
C12H10AsBr        
        as(iii)c2br (bropar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)C2Br (BROPAR) (Geo)
C12H10AsBr        
        as(iii)c2br (bropar)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)C2Br (BROPAR)
C5H10NS2AsBr      
        as(iii)brs2(+) (edtcas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)BrS2(+) (EDTCAS) (Geo)
C5H10NS2AsBr      
        as(iii)brs2(+) (edtcas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  146.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)BrS2(+) (EDTCAS)
C6H15SeBr         
        et3sebr
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Et3SeBr
Br2               
        bromine, cation (br2(+))
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  253.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NBS Technical Note 270-3, Jan. (1968).
Bromine, cation (Br2(+))
Br2               
        br2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Bromine (Geo)
Br2               
        bromine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromine
Li2Br2            
        li2br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lithium bromide, dimer (Geo)
Li2Br2            
        lithium bromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium bromide, dimer
BeBr2             
        bebr2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium dibromide (Geo)
BeBr2             
        beryllium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium dibromide
HBBr2             
        dibromoborane (1)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibromoborane (1)
CH2Br2            
        ch2br2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Dibromomethane (Geo)
CH2Br2            
        dibromomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. A. Kudchadker, A. P. Kudchadker, J. Phys. Chem. Ref. Data, 4, 457 (1975).
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dibromomethane
C2H4Br2           
        1,1-dibromoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1-Dibromoethane
C4H8Br2           
        1,4-dibromobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Dibromobutane
C12H32Li2N4Br2    
        li(i)2br2n4 (sajvee01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)2Br2N4 (SAJVEE01) (Geo)
C12H32Li2N4Br2    
        li(i)2br2n4 (sajvee01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)2Br2N4 (SAJVEE01)
COBr2             
        carbonyl bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Carbonyl bromide
COBr2             
        cobr2r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Carbonyl bromide (Geo)
C4O2Br2           
        c4o2br2r
REF: <B> REF: </B> K. Hagen, B. Lunelli, J. Phys. Chem., 93, 1326 (1989).
1,2-Dibromocyclobutene-3,4-dione (Geo)
H20BeC8O2Br2      
        be(ii)o2br2 (qqqdpy01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Be(II)O2Br2 (QQQDPY01) (Geo)
H20BeC8O2Br2      
        be(ii)o2br2 (qqqdpy01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Be(II)O2Br2 (QQQDPY01)
C12H24Li2O4Br2    
        li(i)2br2o4 (decxeo01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)2Br2O4 (DECXEO01) (Geo)
C12H24Li2O4Br2    
        li(i)2br2o4 (decxeo01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -388.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)2Br2O4 (DECXEO01)
BFBr2             
        dibromofluoroborane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibromofluoroborane
CF2Br2            
        difluorodibromomethane
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   11.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Difluorodibromomethane
C2F4Br2           
        1,2-dibromotetrafluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Natl. Bur. Stand. Selected Values of Chemical and Thermodynamic Properties, Rossini, 1st Feb. (1952).
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1,2-Dibromotetrafluoroethane
Na2Br2            
        na2br2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Sodium bromide, dimer (Geo)
Na2Br2            
        sodium bromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sodium bromide, dimer
MgBr2             
        magnesium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium dibromide
MgBr2             
        mgbr2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium dibromide (Geo)
C8H20O2MgBr2      
        mg(ii)o2br2 (mgbeet) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O2Br2 (MGBEET) (Geo)
C8H20O2MgBr2      
        mg(ii)o2br2 (mgbeet)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -238.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O2Br2 (MGBEET)
C10H22O5MgBr2     
        mg(ii)o5br2 (gupjac) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mg(II)O5Br2 (GUPJAC) (Geo)
C10H22O5MgBr2     
        mg(ii)o5br2 (gupjac)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -329.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mg(II)O5Br2 (GUPJAC)
SiBr2             
        silicon dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Silicon dibromide
H2SiBr2           
        dibromosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Dibromosilane
C2H8Si2Br2        
        sih2cbr (zuhpib) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiH2CBr (ZUHPIB) (Geo)
C2H8Si2Br2        
        sih2cbr (zuhpib)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiH2CBr (ZUHPIB)
SBr2              
        sulfur dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Sulfur dibromide
OSBr2             
        sobr2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Thionyl bromide (Geo)
S2Br2             
        dibromine disulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Dibromine disulfide
K2Br2             
        k2br2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium bromide, dimer (Geo)
K2Br2             
        potassium bromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium bromide, dimer
CaBr2             
        cabr2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Calcium dibromide (Geo)
CaBr2             
        calcium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Calcium dibromide
C12H18N2O2CaBr2   
        ca(ii)n2o2br2 (tapkea) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)N2O2Br2 (TAPKEA) (Geo)
C12H18N2O2CaBr2   
        ca(ii)n2o2br2 (tapkea)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)N2O2Br2 (TAPKEA)
TiBr2             
        titanium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium dibromide
OTiBr2            
        tiobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide dibromide (Geo)
OTiBr2            
        titanium(iv) oxide dibromide
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide dibromide
O2CrBr2           
        chromium(vi) dibromide dioxide
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) dibromide dioxide
O2CrBr2           
        cro2br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) dibromide dioxide (Geo)
MnBr2             
        mnbr2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Manganese dibromide (Geo)
OMnBr2            
        manganese(iv) oxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide dibromide
OMnBr2            
        mnobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide dibromide (Geo)
H8O4MnBr2         
        mn(ii)(h2o)4br2(trans)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -244.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4Br2(trans)
H8O4MnBr2         
        mn(ii)(h2o)4br2(trans)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4Br2(trans) (Geo)
FeBr2             
        febr2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
FeBr2 (Geo)
O2FeBr2           
        iron(vi) dibromide dioxide
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(VI) dibromide dioxide
H8O4FeBr2         
        Fe(II)Br2.4(H2O) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)Br2.4(H2O) (Geo)
H8O4FeBr2         
        Fe(II)Br2.4(H2O)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(II)Br2.4(H2O)
NiBr2             
        nibr2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Nickel dibromide (Geo)
ONiBr2            
        nickel(iv) oxide dibromide
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide dibromide
ONiBr2            
        niobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(IV) oxide dibromide (Geo)
C3H8O2NiBr2       
        Ni 2O and 2Br r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2O and 2Br (Geo)
C4H12S2NiBr2      
        cis (Me2S)2NiBr2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiBr2 (Geo)
C4H12S2NiBr2      
        cis (Me2S)2NiBr2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiBr2
C4H12S2NiBr2      
        trans (Me2S)2NiBr2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiBr2 (Geo)
C4H12S2NiBr2      
        trans (Me2S)2NiBr2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiBr2
C7H16S2NiBr2      
        Ni 2S and 2Br r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2S and 2Br (Geo)
C6H16N2CuBr2      
        Cu(II)N2Br2 (BTMECU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N2Br2 (BTMECU) (Geo)
C6H16N2CuBr2      
        Cu(II)N2Br2 (BTMECU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N2Br2 (BTMECU)
C7H10N2CuBr2      
        Cu(II)N2Br2 (BAEPYC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N2Br2 (BAEPYC) (Geo)
C7H10N2CuBr2      
        Cu(II)N2Br2 (BAEPYC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N2Br2 (BAEPYC)
C6H15N3CuBr2      
        Cu(II)N3Br2 (BAZNCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)N3Br2 (BAZNCU) (Geo)
C6H15N3CuBr2      
        Cu(II)N3Br2 (BAZNCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)N3Br2 (BAZNCU)
C3H6NS2CuBr2      
        cubr2(me2ncss)r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cu(III)Br2(Me2N-CSS) (Geo)
ZnBr2             
        zinc dibromide
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Zinc dibromide
ZnBr2             
        znbr2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Zinc dibromide (Geo)
C5H14N2ZnBr2      
        zn(ii)n2br2 (cahgib) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N2Br2 (CAHGIB) (Geo)
C5H14N2ZnBr2      
        zn(ii)n2br2 (cahgib)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N2Br2 (CAHGIB)
H4O2ZnBr2         
        zn(ii)o2br2 (caryup) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O2Br2 (CARYUP) (Geo)
H4O2ZnBr2         
        zn(ii)o2br2 (caryup)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -171.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O2Br2 (CARYUP)
GeBr2             
        gebr2r
REF: <B> REF: </B> G. Schultz, J. Tremmel, I. Hargittai, N. D. Kagramanov, A. K. Maltsev, O. M. Nefedov, J. Mol. Struct., 82, 107 (1982).
Germanium dibromide (Geo)
GeBr2             
        germanium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium dibromide
C14H14As2Br2      
        as(v)c2br3 (dmeasb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)C2Br3 (DMEASB) (Geo)
C14H14As2Br2      
        as(v)c2br3 (dmeasb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)C2Br3 (DMEASB)
SeBr2             
        selenium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Selenium dibromide
BBr3              
        bbr3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Boron tribromide (Geo)
BBr3              
        boron tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron tribromide
HCBr3             
        bromoform
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. A. Kudchadker, A. P. Kudchadker, J. Phys. Chem. Ref. Data, 4, 457 (1975).
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   10.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bromoform
C2H3Br3           
        1,1,1-tribromoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,1-Tribromoethane
C6H4NBr3          
        2,4,6-tribromoaniline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2,4,6-Tribromoaniline
AlBr3             
        albr3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum tribromide (Geo)
AlBr3             
        aluminum tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum tribromide
H3NAlBr3          
        albr3nh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Br3Al-NH3 (Geo)
HSiBr3            
        tribromosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. Farber, R. D. Srivastava, Chem. Phys. Lett., 60, 216, (1979).
Tribromosilane
PBr3              
        pbr3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Phosphorus tribromide (Geo)
PBr3              
        phosphorus tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Phosphorus tribromide
OPBr3             
        phosphorus oxybromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus oxybromide
OPBr3             
        pobr3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Phosphorus oxybromide (Geo)
PSBr3             
        phosphorus thiobromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Phosphorus thiobromide
PSBr3             
        psbr3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Phosphorus thiotribromide (Geo)
ScBr3             
        scandium tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium tribromide
ScBr3             
        scbr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) tribromide (Geo)
TiBr3             
        titanium tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tribromide
VBr3              
        vanadium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) tribromide
VBr3              
        vbr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) tribromide (Geo)
C6H15N3CrBr3      
        Cr(III)Br3N3 (MAMLER)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)Br3N3 (MAMLER)
C6H15N3CrBr3      
        Cr(III)Br3N3(0) (MAMLER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)Br3N3(0) (MAMLER) (Geo)
C6H3O5AlMnBr3     
        Mn(CO)4CBr (Al) (CMNCXA10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)4CBr (Al) (CMNCXA10) (Geo)
CuBr3             
        copper(ii) tribromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) tribromide, anion
CuBr3             
        cu(ii)br3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) tribromide, anion (Geo)
GaBr3             
        gallium tribromide
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Gallium tribromide
H3NGaBr3          
        gabr3nh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Gallium tribromide-ammonia (Geo)
CH3GeBr3          
        gemebr3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Tribromomethylgermane (Geo)
C2H3GeBr3         
        tribromovinylgermane
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Tribromovinylgermane
AsBr3             
        arsenic tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Arsenic tribromide
AsBr3             
        asbr3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Arsenic tribromide (Geo)
C6H4AsBr3         
        as(iii)cbr2 (fafwak) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)CBr2 (FAFWAK) (Geo)
C6H4AsBr3         
        as(iii)cbr2 (fafwak)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)CBr2 (FAFWAK)
CBr4              
        cbr4r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Carbon tetrabromide (Geo)
C2Br4             
        c2br4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Tetrabromoethylene (Geo)
Mg2Br4            
        magnesium dibromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -183.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium dibromide, dimer
C4H12N2Al2Br4     
        al(iii)br2n2 (brmaal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)Br2N2 (BRMAAL) (Geo)
C4H12N2Al2Br4     
        al(iii)br2n2 (brmaal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -225.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)Br2N2 (BRMAAL)
SiBr4             
        sibr4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon tetrabromide (Geo)
SiBr4             
        silicon tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Silicon tetrabromide
TiBr4             
        titanium tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetrabromide
VBr4              
        v(v)br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
vanadium(V) tetrabromide (Geo)
VBr4              
        vanadium(v) tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   91.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
vanadium(V) tetrabromide
VBr4              
        vanadium(iv) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Vanadium(IV) bromide
VBr4              
        vbr4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Vanadium(IV) bromide (Geo)
OVBr4             
        V(V)Br4O(-) (BEVXIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
V(V)Br4O(-) (BEVXIJ) (Geo)
OVBr4             
        V(V)Br4O(-) (BEVXIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V(V)Br4O(-) (BEVXIJ)
V2Br4             
        v2br4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V2Br4
V2Br4             
        v2br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
V2Br4 (Geo)
C4H8O4CrBr4       
        Cr(II)Br4O2(2-) (CAGCIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(II)Br4O2(2-) (CAGCIW) (Geo)
C4H8O4CrBr4       
        Cr(II)Br4O2(2-) (CAGCIW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -315.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(II)Br4O2(2-) (CAGCIW)
MnBr4             
        Mn(II)Br4 (=) (PYDMNB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(II)Br4 (=) (PYDMNB) (Geo)
FeBr4             
        Fe(III)Br4(-) (EPYMBF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)Br4(-) (EPYMBF) (Geo)
FeBr4             
        Fe(III)Br4(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)Br4(-) (EPYMBF)
Fe2Br4            
        iron dibromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iron dibromide, dimer
CoBr4             
        Co(II)Br4(2-) (BPYRBC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(II)Br4(2-) (BPYRBC10) (Geo)
CoBr4             
        co(ii)br4r
REF: <B> REF: </B> No reference available, but data are consistent with other data.
Cobalt(II) tetrabromide (Geo)
NiBr4             
        ni(ii)br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetrabromide D4h (Geo)
NiBr4             
        nickel(ii) tetrabromide D4h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -107.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetrabromide D4h
CuBr4             
        Cu(II)Br4(2-) (AHUVUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)Br4(2-) (AHUVUU) (Geo)
CuBr4             
        Cu(II)Br4(2-) (AHUVUU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)Br4(2-) (AHUVUU)
CuBr4             
        CuBr4(2-)r
REF: <B> REF: </B> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Copper(II) tetrabromide, dianion (Geo)
Cu2Br4            
        Cu(I)2Br4(2-) (CEYWAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(I)2Br4(2-) (CEYWAE) (Geo)
Cu2Br4            
        Cu(I)2Br4(2-) (CEYWAE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(I)2Br4(2-) (CEYWAE)
C10H10N2Cu2Br4    
        Cu(II)2N2Br4 (BPYRCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)2N2Br4 (BPYRCU) (Geo)
C10H10N2Cu2Br4    
        Cu(II)2N2Br4 (BPYRCU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)2N2Br4 (BPYRCU)
C8H16N4O4Cu2Br4   
        Cu(II)2N4Br4 (BGLXCU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)2N4Br4 (BGLXCU) (Geo)
ZnBr4             
        zn(ii)br4(2-) (beynuo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)Br4(2-) (BEYNUO) (Geo)
ZnBr4             
        zn(ii)br4(2-) (beynuo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)Br4(2-) (BEYNUO)
GaBr4             
        ga(iii)br4(-) (agogae) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)Br4(-) (AGOGAE) (Geo)
GaBr4             
        ga(iii)br4(-) (agogae)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -188.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)Br4(-) (AGOGAE)
C10H10N2Ga2Br4    
        ga(iii)2n2br4 (bawvea) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)2N2Br4 (BAWVEA) (Geo)
C10H10N2Ga2Br4    
        ga(iii)2n2br4 (bawvea)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)2N2Br4 (BAWVEA)
GeBr4             
        gebr4r
REF: <B> REF: </B> G. G. B. Souza, J. D. Wieser, J. Mol. Struct., 25, 442 (1975).
Germanium tetrabromide (Geo)
GeBr4             
        germanium tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium tetrabromide
C14H18N2GeBr4     
        gen2br4 (bomqoj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeN2Br4 (BOMQOJ) (Geo)
C14H18N2GeBr4     
        gen2br4 (bomqoj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeN2Br4 (BOMQOJ)
C2Br6             
        hexabromoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexabromoethane
Al2Br6            
        al2br6r
REF: <B> REF: </B> "CRC Handbook of Chemistry and Physics," 85th Edition, D. R. Lide, (Ed.), CRC Press, Boca Raton, FL, 2005.
Al2Br6 (Geo)
Al2Br6            
        aluminum tribromide dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum tribromide dimer
SBr6              
        sbr6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Sulfur hexabromide (Geo)
TiBr6             
        ti_br6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Titanium(IV) hexabromide (Geo)
VBr6              
        v_br6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Vanadium(V) hexabromide (Geo)
CrBr6             
        Cr(III)Br6(3-) (YIBWOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)Br6(3-) (YIBWOV) (Geo)
Ga2Br6            
        ga2br6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Gallium tribromide, dimer (Geo)
C3H4O2Ge2Br6      
        Ge2Br6C (COJLOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ge2Br6C (COJLOC) (Geo)
C3H4O2Ge2Br6      
        Ge2Br6C (COJLOC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -173.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ge2Br6C (COJLOC)
SeBr6             
        sebr6(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeBr6(=)
SeBr6             
        sebr6(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SeBr6(=) (Geo)
As2Br8            
        as(iii)br5(2-) (coddee) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)Br5(2-) (CODDEE) (Geo)
As2Br8            
        as(iii)br5(2-) (coddee)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -207.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)Br5(2-) (CODDEE)
Cu4Br10           
        Cu(II)4Br10(2-) (CIVNAW10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(II)4Br10(2-) (CIVNAW10) (Geo)
Cu4Br10           
        Cu(II)4Br10(2-) (CIVNAW10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)4Br10(2-) (CIVNAW10)
Cu4Br10           
        cu(ii)4br10(civnaw10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(II)4Br10(2-) (CIVNAW10)
Kr                
        krypton, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Krypton, atom
LiKr              
        krlir
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton Lithium, cation (Geo)
FKr               
        krfr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton fluoride anion (Geo)
NaKr              
        krnar
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton sodium, cation (Geo)
ClKr              
        krclr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton chloride, anion (Geo)
KKr               
        krkr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton potassium cation (Geo)
BrKr              
        krbrr
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Krypton bromide, anion (Geo)
Rb                
        rubidium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  115.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Rubidium, cation
Rb                
        rubidium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Rubidium, atom
HRb               
        rbhr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium hydride (Geo)
CH3Rb             
        ch3-rbr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl rubidium (Geo)
CH3Rb             
        methyl rubidium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl rubidium
C5H5Rb            
        Rb(Cp)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium cyclopentadienide (Geo)
HORb              
        rbohr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium hydroxide (Geo)
BO2Rb             
        rbbo2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
RbBO2
BO2Rb             
        rbbo2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
RbBO2 (Geo)
C16H26N2O5Rb      
        rb(i)o4n2(+) (cagfia) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O4N2(+) (CAGFIA) (Geo)
C12H24O6Rb        
        rb(i)o6(+) (cabjar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O6(+) (CABJAR) (Geo)
C17H29O6Rb        
        rb(i)(cp)o6 (qextiw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)(Cp)O6 (QEXTIW) (Geo)
C16H28NO6Rb       
        rb(i)o6(c4n) (yakwud) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O6(C4N) (YAKWUD) (Geo)
C20H30NO6Rb       
        rb(i)o6n (imawau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O6N (IMAWAU) (Geo)
C18H36N2O6Rb      
        rb(i)o6n2(+) (ehenag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O6N2(+) (EHENAG) (Geo)
C18H36N2O6Rb      
        rb(0)o6n2 (ebewox) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(0)O6N2 (EBEWOX) (Geo)
FRb               
        rbfr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium fluoride (Geo)
FRb               
        rubidium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    8.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Rubidium fluoride
F4AlRb            
        rbalf4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Rubidium tetrafluoroaluminate (Geo)
C4N4S4Rb          
        rb(i)n4(3-) (zifkii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)N4(3-) (ZIFKII) (Geo)
ClRb              
        rubidium chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Rubidium chloride, cation
ClRb              
        rbclr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium chloride (Geo)
ClRb              
        rubidium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Rubidium chloride
BrRb              
        rubidium bromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  140.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Rubidium bromide, cation
BrRb              
        rbbrr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium bromide (Geo)
BrRb              
        rubidium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Rubidium bromide
Rb2               
        rubidium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Rubidium, dimer
C29H53O12Rb2      
        Rb(I)O6(Cp) (QIRFIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O6(Cp) (QIRFIG) (Geo)
F2Rb2             
        Rb2F2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium fluoride, dimer (Geo)
F2Rb2             
        Rubidium fluoride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium fluoride, dimer
Cl2Rb2            
        Rb2Cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium chloride, dimer (Geo)
Cl2Rb2            
        Rubidium chloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -149.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium chloride, dimer
Br2Rb2            
        Rb2Br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium bromide, dimer (Geo)
Br2Rb2            
        Rubidium bromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium bromide, dimer
C16H36O4Rb4       
        rb(i)o3 (sogkuu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rb(I)O3 (SOGKUU) (Geo)
Sr                
        strontium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  427.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium, dication
Sr                
        strontium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  170.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Strontium, cation
Sr                
        strontium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   39.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Strontium, atom
C2H6Sr            
        (ch3)2srr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl strontium (Geo)
C2H6Sr            
        dimethyl strontium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl strontium
C28H32N2Sr        
        sr(ii)(cp)2n2 (teyyeb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)(Cp)2N2 (TEYYEB) (Geo)
C28H32N2Sr        
        sr(ii)(cp)2n2 (teyyeb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(Cp)2N2 (TEYYEB)
C22H42N4Sr        
        sr(ii)n4 (wagcir) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N4 (WAGCIR) (Geo)
C22H42N4Sr        
        sr(ii)n4 (wagcir)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)N4 (WAGCIR)
C8H32N8Sr         
        sr(ii)n8(2+) (taqnaa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N8(2+) (TAQNAA) (Geo)
C8H32N8Sr         
        sr(ii)n8(2+) (taqnaa)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  165.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)N8(2+) (TAQNAA)
C12H39N9Sr        
        sr(ii)n9(2+) (tapmom) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N9(2+) (TAPMOM) (Geo)
OSr               
        sror
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium oxide (Geo)
OSr               
        strontium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    8.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Strontium oxide
HOSr              
        srohr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Strontium hydroxide radical (Geo)
H2O2Sr            
        strontium di-hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium di-hydroxide
C26H42O2Sr        
        sr(ii)(cp)2o2 (volnoz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)(Cp)2O2 (VOLNOZ) (Geo)
H12O6Sr           
        sr(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)6
H12O6Sr           
        sr(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)6 (Geo)
C12H30N2O6Sr      
        sr(ii)o6n2(2+) (sutziq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O6N2(2+) (SUTZIQ) (Geo)
C12H30N2O6Sr      
        sr(ii)o6n2(2+) (sutziq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O6N2(2+) (SUTZIQ)
H16O8Sr           
        sr(ii)o8(2+) (poxkoc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O8(2+) (POXKOC) (Geo)
H16O8Sr           
        sr(ii)o8(2+) (poxkoc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -212.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O8(2+) (POXKOC)
C12H36N6O9Sr      
        sr(ii)o9(2+) (wazfuy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O9(2+) (WAZFUY) (Geo)
C12H36N6O9Sr      
        sr(ii)o9(2+) (wazfuy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -217.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O9(2+) (WAZFUY)
C10H30O10Sr       
        sr(ii)o8(2+) (nasyel) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O8(2+) (NASYEL) (Geo)
C10H30O10Sr       
        sr(ii)o8(2+) (nasyel)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -276.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O8(2+) (NASYEL)
FSr               
        strontium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium fluoride
H10O5FSr          
        sr(ii)(h2o)5.f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -298.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.F
H10O5FSr          
        sr(ii)(h2o)5.fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.F (Geo)
F2Sr              
        strontium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium difluoride
H8O4F2Sr          
        cis-sr(ii)(h2o)4.f2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -455.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.F2
H8O4F2Sr          
        cis-sr(ii)(h2o)4.f2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.F2 (Geo)
C20H20B2N12F8Sr   
        Sr(II)N6F3 (UDIRAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N6F3 (UDIRAA) (Geo)
C30H18N4O4F12Sr   
        sr(ii)o4n4 (nupsas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O4N4 (NUPSAS) (Geo)
C20H16O8F12Sr     
        sr(ii)o8(2-) (rizhaj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O8(2-) (RIZHAJ) (Geo)
C20H16O8F12Sr     
        sr(ii)o8(2-) (rizhaj)                                                                                                                                                    -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1130.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O8(2-) (RIZHAJ)
SSr               
        srsr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium sulfide (Geo)
SSr               
        strontium sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium sulfide
C28H42O4S2Sr      
        sr(ii)o4s2 (yugmoc)a r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O4S2 (YUGMOC)a (Geo)
C28H42O4S2Sr      
        sr(ii)o4s2 (yugmoc)a
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -233.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O4S2 (YUGMOC)a
C10H20N2O6S2Sr    
        sr(ii)o6n2 (fuydae) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O6N2 (FUYDAE) (Geo)
C10H20N2O6S2Sr    
        sr(ii)o6n2 (fuydae)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -314.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O6N2 (FUYDAE)
ClSr              
        strontium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium chloride
H10O5ClSr         
        sr(ii)(h2o)5.cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -265.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.Cl
H10O5ClSr         
        sr(ii)(h2o)5.clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.Cl (Geo)
Cl2Sr             
        strontium dichloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  109.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium dichloride, cation
Cl2Sr             
        srcl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Strontium dichloride (Geo)
Cl2Sr             
        strontium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Strontium dichloride
H8O4Cl2Sr         
        cis-Sr(II)(H2O)4.Cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -378.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.Cl2
H8O4Cl2Sr         
        cis-sr(ii)(h2o)4.cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.Cl2 (Geo)
BrSr              
        srbrr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium monobromide (Geo)
BrSr              
        strontium monobromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium monobromide
H10O5BrSr         
        sr(ii)(h2o)5.br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -254.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.Br
H10O5BrSr         
        sr(ii)(h2o)5.brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.Br (Geo)
Br2Sr             
        strontium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Strontium dibromide
C25H25N5Br2Sr     
        sr(ii)n5br2 (tanwag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N5Br2 (TANWAG) (Geo)
C25H25N5Br2Sr     
        sr(ii)n5br2 (tanwag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)N5Br2 (TANWAG)
H8O4Br2Sr         
        cis-Sr(II)(H2O)4.Br2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -357.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.Br2
H8O4Br2Sr         
        cis-sr(ii)(h2o)4.br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.Br2 (Geo)
Y                 
        yttrium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  244.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Yttrium, cation
Y                 
        yttrium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  101.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Yttrium, atom
C3H9Y             
        trimethyl yttrium
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl yttrium(III) (Geo)
C10H10Y           
        bicyclopentadienyl yttrium
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bicyclopentadienyl yttrium(II) (Geo)
C15H15Y           
        tricyclopentadienyl yttrium(iii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tricyclopentadienyl yttrium(III)
C19H22NY          
        Y(Cp)2CN (CIGZEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(Cp)2CN (CIGZEX) (Geo)
C19H22NY          
        Y(Cp)2CN (CIGZEX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(Cp)2CN (CIGZEX)
C27H54N3Y         
        Y(III)N3 (FAMVEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N3 (FAMVEV) (Geo)
C27H54N3Y         
        Y(III)N3 (FAMVEV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N3 (FAMVEV)
H18N6Y            
        y(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  191.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(II)(NH3)6
H18N6Y            
        y(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(II)(NH3)6 (Geo)
C8H32N8Y          
        Y(III)N8(3+) (ROGRUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N8(3+) (ROGRUA) (Geo)
C8H32N8Y          
        Y(III)N8(3+) (ROGRUA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  413.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N8(3+) (ROGRUA)
C45H33N9Y         
        Y(III)N9(3+) (XAWXIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N9(3+) (XAWXIC) (Geo)
C45H33N9Y         
        Y(III)N9(3+) (XAWXIC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  637.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N9(3+) (XAWXIC)
OY                
        yor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(II) oxide (Geo)
OY                
        yttrium(ii) oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(II) oxide
OY                
        yttrium(i) oxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Yttrium oxide, anion
C19H23OY          
        Y(Cp)3O (BACZOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(Cp)3O (BACZOU) (Geo)
C19H23OY          
        Y(Cp)3O (BACZOU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(Cp)3O (BACZOU)
C16H22O2Y         
        Y(III)(Cp)2O2(+) (PEZDAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)
C16H22O2Y         
        Y(III)(Cp)2O2(+) (PEZDAZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)(Cp)2O2(+) (PEZDAZ)
H12O6Y            
        y(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexaquo (Geo)
H12O6Y            
        y(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(II)(H2O)6
H12O6Y            
        y(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(II)(H2O)6 (Geo)
H16O8Y            
        Y(III)O8(3+) (BEJDOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O8(3+) (BEJDOJ) (Geo)
H16O8Y            
        Y(III)O8(3+) (BEJDOJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O8(3+) (BEJDOJ)
C15H25O8Y         
        Y(III)O8 (YACACT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O8 (YACACT) (Geo)
C15H25O8Y         
        Y(III)O8 (YACACT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -548.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O8 (YACACT)
H18O9Y            
        Y(III)O9(3+) (AYETHS01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O9(3+) (AYETHS01) (Geo)
H18O9Y            
        Y(III)O9(3+) (AYETHS01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O9(3+) (AYETHS01)
H6N3O12Y          
        Y(III)O9 (BONTUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O9 (BONTUT) (Geo)
H6N3O12Y          
        Y(III)O9 (BONTUT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -457.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O9 (BONTUT)
C12H15O15Y        
        Y(III)O9 (VARQOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O9 (VARQOU) (Geo)
C12H15O15Y        
        Y(III)O9 (VARQOU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -793.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O9 (VARQOU)
C18H15N6O18Y      
        Y(III)O9 (AFARII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O9 (AFARII) (Geo)
C18H15N6O18Y      
        Y(III)O9 (AFARII)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -442.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O9 (AFARII)
FY                
        yttrium(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) fluoride
OFY               
        yttrium(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    7.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) oxide fluoride
F3Y               
        yttrium(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -308.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) trifluoride
F4Y               
        yttrium(iii) tetrafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -476.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Yttrium(III) tetrafluoride, anion
F6Y               
        yttrium(iii) hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -426.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexafluoride
C18H23O6F18Y      
        Y(III)O6 (HEDJOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O6 (HEDJOP) (Geo)
C15H7O8F18Y       
        Y(III)O8 (COQDUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O8 (COQDUH) (Geo)
C15H7O8F18Y       
        Y(III)O8 (COQDUH)                                                                                                                                                        -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1448.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O8 (COQDUH)
C19H13O8F18Y      
        Y(III)O8 (ERUYAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O8 (ERUYAR) (Geo)
C19H13O8F18Y      
        Y(III)O8 (ERUYAR)                                                                                                                                                        -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1427.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O8 (ERUYAR)
C20H4O8F24Y       
        Y(III)O8(-) (CYSFAC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O8(-) (CYSFAC10) (Geo)
C20H4O8F24Y       
        Y(III)O8(-) (CYSFAC10)                                                                                                                                                   -
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>-1808.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O8(-) (CYSFAC10)
SY                
        ysr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(II) sulfide (Geo)
SY                
        yttrium(ii) sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(II) sulfide
C23H24N3O6S3Y     
        YO6N3 (BUTKEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
YO6N3 (BUTKEG) (Geo)
C23H24N3O6S3Y     
        YO6N3 (BUTKEG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
YO6N3 (BUTKEG)
C6H18N3O12S3Y     
        Y(III)O9 (CEXFAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O9 (CEXFAM) (Geo)
C6H18N3O12S3Y     
        Y(III)O9 (CEXFAM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -410.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O9 (CEXFAM)
C6N6S6Y           
        Y(III)N6(3-) (KAKQES) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N6(3-) (KAKQES) (Geo)
C6N6S6Y           
        Y(III)N6(3-) (KAKQES)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N6(3-) (KAKQES)
ClY               
        yclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) monochloride (Geo)
ClY               
        yttrium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) chloride
OClY              
        yoclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) oxide chloride (Geo)
OClY              
        yttrium(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    7.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) oxide chloride
C28H30O2ClY       
        Y(Cp)2O2Cl (AGUVUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(Cp)2O2Cl (AGUVUT) (Geo)
C28H30O2ClY       
        Y(Cp)2O2Cl (AGUVUT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(Cp)2O2Cl (AGUVUT)
C12H28O8ClY       
        Y(III)O7Cl(2+) (FIZKOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O7Cl(2+) (FIZKOO) (Geo)
C12H28O8ClY       
        Y(III)O7Cl(2+) (FIZKOO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O7Cl(2+) (FIZKOO)
Cl3Y              
        ycl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) trichloride (Geo)
Cl3Y              
        yttrium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) trichloride
C20H20N4Cl3Y      
        Y(III)N4Cl3 (YIQMUG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N4Cl3 (YIQMUG) (Geo)
C20H20N4Cl3Y      
        Y(III)N4Cl3 (YIQMUG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N4Cl3 (YIQMUG)
C4H10N2O2Cl3Y     
        Y(III)Cl3O2N2 (TIMNIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)Cl3O2N2 (TIMNIM) (Geo)
C4H10N2O2Cl3Y     
        Y(III)Cl3O2N2 (TIMNIM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -294.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)Cl3O2N2 (TIMNIM)
C6H14O4Cl3Y       
        Y(III)O4Cl3 (FUXPET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O4Cl3 (FUXPET) (Geo)
C6H14O4Cl3Y       
        Y(III)O4Cl3 (FUXPET)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -398.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O4Cl3 (FUXPET)
C8H20O4Cl3Y       
        Y(III)O4Cl3 (WAPYUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O4Cl3 (WAPYUH) (Geo)
C8H20O4Cl3Y       
        Y(III)O4Cl3 (WAPYUH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -410.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O4Cl3 (WAPYUH)
Cl6Y              
        ycl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexachloride (Geo)
Cl6Y              
        yttrium(iii) hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -281.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexachloride
BrY               
        ybrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) monobromide (Geo)
BrY               
        yttrium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) bromide
C17H35N4Br2Y      
        Y(III)N4Br2 (EROZIU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)N4Br2 (EROZIU) (Geo)
C17H35N4Br2Y      
        Y(III)N4Br2 (EROZIU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)N4Br2 (EROZIU)
Br3Y              
        ybr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) tribromide (Geo)
Br3Y              
        yttrium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -148.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) tribromide
Br6Y              
        ybr6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexabromide (Geo)
Br6Y              
        yttrium(iii) hexabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -231.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexabromide
Y2                
        y2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium, dimer (Geo)
Y2                
        yttrium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  130.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium, dimer WARNING
Cl4Y2             
        y2cl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium dichloride, dimer (Geo)
Cl4Y2             
        yttrium dichloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -212.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium dichloride, dimer
Zr                
        zirconium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  145.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Zirconium, atom
Zr                
        zirconium, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium, anion
HZr               
        zirconium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  123.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium hydride
H4Zr              
        zrh4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ZrH4
H4Zr              
        zrh4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ZrH4 (Geo)
C6H18Zr           
        Zr(IV)(Me)6(2-) (JAMWOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)
C6H18Zr           
        Zr(IV)(Me)6(2-) (JAMWOJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Me)6(2-) (JAMWOJ)
C12H16Zr          
        bicyclopentadienyl dimethyl zirconium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dimethyl zirconium
C14H16Zr          
        Zr(IV)(Cp)2C4 (CPDZRA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2C4 (CPDZRA) (Geo)
C14H16Zr          
        Zr(IV)(Cp)2C4 (CPDZRA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Cp)2C4 (CPDZRA)
C14H16Zr          
        ZrC12 (JANDIL10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
ZrC12 (JANDIL10) (Geo)
C14H16Zr          
        ZrC12 (JANDIL10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ZrC12 (JANDIL10)
C20H44Zr          
        zirconium tetra(neopentyl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetra(neopentyl)
C22H20Zr          
        bicyclopentadienyl biphenyl zirconium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl biphenyl zirconium
C28H28Zr          
        tetrabenzyl zirconium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   85.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tetrabenzyl zirconium
NZr               
        zirconium nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  170.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium nitride
C8H24N4Zr         
        zirconium tetra(dimethylamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetra(dimethylamine)
C16H40N4Zr        
        zirconium tetra(diethylamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -114.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetra(diethylamine)
H18N6Zr           
        zr(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(II)(NH3)6
H18N6Zr           
        zr(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(II)(NH3)6 (Geo)
OZr               
        zirconium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium oxide
O2Zr              
        zirconium dioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium dioxide
C12H28O4Zr        
        zirconium tetraisopropoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -409.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetraisopropoxide
H12O6Zr           
        zr(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(II)(H2O)6
H12O6Zr           
        zr(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(II)(H2O)6 (Geo)
FZr               
        zirconium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium fluoride
FZr               
        zirconium(i) fluoride
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) fluoride
FZr               
        zrfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) fluoride (Geo)
F2Zr              
        zirconium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium difluoride
C10H10F2Zr        
        Zr(IV)(Cp)2F2 (FDCPZR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2F2 (FDCPZR) (Geo)
C10H10F2Zr        
        Zr(IV)(Cp)2F2 (FDCPZR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Cp)2F2 (FDCPZR)
OF2Zr             
        zirconium(iv) oxide difluoride
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide difluoride
OF2Zr             
        zrof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide difluoride (Geo)
F3Zr              
        zirconium trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -264.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium trifluoride
F4Zr              
        zirconium tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -400.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetrafluoride
F4Zr              
        zrf4r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium tetrafluoride (Geo)
F6Zr              
        zrf6, dianion r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium hexafluoride, dianion (Geo)
C16H44Si4Zr       
        zr(ch2si(me)3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -185.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zr(CH2Si(Me)3)4
C16H28P2Zr        
        Zr(II)(Cp)2P2 (FICZEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(II)(Cp)2P2 (FICZEW) (Geo)
ClZr              
        zirconium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium chloride
ClZr              
        zirconium(i) chloride
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) chloride
ClZr              
        zrclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) chloride (Geo)
C10H10NO3ClZr     
        Zr(IV)(Cp)2O2Cl (CUBZOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2O2Cl (CUBZOO) (Geo)
C10H10NO3ClZr     
        Zr(IV)(Cp)2O2Cl (CUBZOO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Cp)2O2Cl (CUBZOO)
C13H16NOSClZr     
        Zr(IV)(Cp)2ClOS (BUWMAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2ClOS (BUWMAH) (Geo)
C13H16NOSClZr     
        Zr(IV)(Cp)2ClOS (BUWMAH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Cp)2ClOS (BUWMAH)
Cl2Zr             
        zirconium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium dichloride
C10H10Cl2Zr       
        bicyclopentadienyl zirconium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl zirconium dichloride
C10H10Cl2Zr       
        Zr(IV)(Cp)2Cl2 (CPDCZR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2Cl2 (CPDCZR) (Geo)
OCl2Zr            
        zirconium(iv) oxide dichloride
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide dichloride
OCl2Zr            
        zrocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide dichloride (Geo)
Cl3Zr             
        zirconium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium trichloride
CH3Cl3Zr          
        methyl zirconium(iv) trichlorider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl zirconium(IV) trichloride (Geo)
Cl4Zr             
        zirconium tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -207.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetrachloride
Cl4Zr             
        zrcl4r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium tetrachloride (Geo)
C4H6N2Cl4Zr       
        Zr(IV)N2Cl4 (FAZXEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)N2Cl4 (FAZXEJ) (Geo)
C4H6N2Cl4Zr       
        Zr(IV)N2Cl4 (FAZXEJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -185.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)N2Cl4 (FAZXEJ)
C10H8N2Cl4Zr      
        Zr(IV)Cl4N2 (KECKUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)Cl4N2 (KECKUY) (Geo)
C10H8N2Cl4Zr      
        Zr(IV)Cl4N2 (KECKUY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -179.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)Cl4N2 (KECKUY)
C10H10N2Cl4Zr     
        Zr(IV)Cl4N2 (FUFSOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)Cl4N2 (FUFSOO) (Geo)
C10H10N2Cl4Zr     
        Zr(IV)Cl4N2 (FUFSOO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)Cl4N2 (FUFSOO)
Cl6Zr             
        zrcl6, dianion r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium hexachloride, dianion (Geo)
BrZr              
        zirconium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium bromide
BrZr              
        zirconium(i) bromide
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) bromide
BrZr              
        zrbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) bromide (Geo)
Br2Zr             
        zirconium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium dibromide
OBr2Zr            
        zirconium(iv) oxide dibromide
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide dibromide
OBr2Zr            
        zrobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide dibromide (Geo)
Br3Zr             
        zirconium tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tribromide
Br4Zr             
        zirconium tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -154.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetrabromide
Br4Zr             
        zrbr4r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium tetrabromide (Geo)
C4H6N2Br4Zr       
        Zr(IV)Br4N2 (FIMZUW10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)Br4N2 (FIMZUW10) (Geo)
C4H6N2Br4Zr       
        Zr(IV)Br4N2 (FIMZUW10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)Br4N2 (FIMZUW10)
Br6Zr             
        zrbr6, dianion r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium hexabromide, dianion (Geo)
C4H6N2Cl8Zr2      
        Zr(IV)2F8N2 (FELKAI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)2F8N2 (FELKAI) (Geo)
C4H6N2Cl8Zr2      
        Zr(IV)2F8N2 (FELKAI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -414.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)2F8N2 (FELKAI)
Nb                
        niobium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  326.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Niobium, cation
Nb                
        niobium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  172.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Niobium, atom
C10H10Nb          
        dicyclopentadienyl niobium(ii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   91.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dicyclopentadienyl Niobium(II)
C10H10Nb          
        nb(cp)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dicyclopentadienyl Niobium(II) (Geo)
H18N6Nb           
        nb(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  284.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(II)(NH3)6
H18N6Nb           
        nb(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(II)(NH3)6 (Geo)
C6N6Nb            
        nb(cn)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexanitrile, anion (Geo)
C6N6Nb            
        niobium hexanitrile, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  227.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexanitrile, anion
ONb               
        nbor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(I) oxide (Geo)
ONb               
        niobium(ii) oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(I) oxide
CH5O3Nb           
        methyl niobium(v) oxide dihydroxide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
methyl niobium(V) oxide dihydroxide (Geo)
C6H15O4Nb         
        nb(oet)3or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) tri-ethoxide oxide (Geo)
C6H15O4Nb         
        niobium(v) tri-ethoxide oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -267.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) tri-ethoxide oxide
C9H5O4Nb          
        Nb(Cp)(CO)4 (CPNBCO01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(Cp)(CO)4 (CPNBCO01) (Geo)
C9H5O4Nb          
        Nb(Cp)(CO)4 (CPNBCO01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(Cp)(CO)4 (CPNBCO01)
H12O6Nb           
        nb(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(II)(H2O)6
H12O6Nb           
        nb(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(II)(H2O)6 (Geo)
C6O6Nb            
        nb(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexacarbonyl, anion (Geo)
C6O6Nb            
        niobium hexacarbonyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -260.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    1.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexacarbonyl, anion
C6O6Nb            
        niobium hexacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -259.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    1.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexacarbonyl, anion
C6O6Nb            
        test
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -260.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    1.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium hexacarbonyl, anion
C4H4O11Nb         
        Nb(V)O7(-) (CSOXNB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)O7(-) (CSOXNB) (Geo)
C2H6FNb           
        dimethyl niobium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium fluoride
C2H6FNb           
        nb(ch3)2fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium fluoride (Geo)
OFNb              
        niobium(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) oxide fluoride
OFNb              
        niofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) oxide fluoride (Geo)
F3Nb              
        niobium(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) trifluoride
OF3Nb             
        nbof3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide trifluoride (Geo)
OF3Nb             
        niobium(v) oxide trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -295.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide trifluoride
F6Nb              
        Nb(V)F6(-) (JIYBUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)F6(-) (JIYBUO) (Geo)
F6Nb              
        Nb(V)F6(-) (JIYBUO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -552.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)F6(-) (JIYBUO)
F6Nb              
        nbf6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexafluoride, anion (Geo)
F6Nb              
        niobium(v) hexafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -548.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexafluoride, anion
SNb               
        nbsr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(II) sulfide (Geo)
SNb               
        niobium(ii) sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  108.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(II) sulfide
C11H11OSNb        
        Nb(Cp)2CS (CPNBCS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(Cp)2CS (CPNBCS) (Geo)
C11H11OSNb        
        Nb(Cp)2CS (CPNBCS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(Cp)2CS (CPNBCS)
C13H16S2Nb        
        Nb(IV)(Cp)2S2 (HUNSEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(IV)(Cp)2S2 (HUNSEO) (Geo)
C13H16S2Nb        
        Nb(IV)(Cp)2S2 (HUNSEO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(IV)(Cp)2S2 (HUNSEO)
S4Nb              
        Nb(V)S4(3-) (JUMNAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)S4(3-) (JUMNAG) (Geo)
S4Nb              
        Nb(V)S4(3-) (JUMNAG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)S4(3-) (JUMNAG)
C2H6ClNb          
        dimethyl niobium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium chloride
C2H6ClNb          
        nb(ch3)2clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium chloride (Geo)
OClNb             
        nboclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) oxide chloride (Geo)
OClNb             
        niobium(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) oxide chloride
C10H10S2ClNb      
        Nb(Cp)2S2Cl (BAPKUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(Cp)2S2Cl (BAPKUY) (Geo)
C10H10S2ClNb      
        Nb(Cp)2S2Cl (BAPKUY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(Cp)2S2Cl (BAPKUY)
C6H8NCl2Nb        
        Nb(Cp)Cl2N (JIYMAF10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(Cp)Cl2N (JIYMAF10) (Geo)
C6H8NCl2Nb        
        Nb(Cp)Cl2N (JIYMAF10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(Cp)Cl2N (JIYMAF10)
Cl3Nb             
        nbcl3r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Niobium trichloride (Geo)
Cl3Nb             
        niobium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) trichloride
OCl3Nb            
        nbocl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide trichloride (Geo)
OCl3Nb            
        niobium(v) oxide trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide trichloride
C4H6N2OCl3Nb      
        Nb(V)Cl3N2O (ACYNNB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)Cl3N2O (ACYNNB10) (Geo)
C4H6N2OCl3Nb      
        Nb(V)Cl3N2O (ACYNNB10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)Cl3N2O (ACYNNB10)
Cl4Nb             
        niobium(v) tetrachloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   13.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
niobium(V) tetrachloride, cation
C4H6N2Cl4Nb       
        Nb(IV)Cl4N2 (CYANBA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(IV)Cl4N2 (CYANBA) (Geo)
C4H6N2Cl4Nb       
        Nb(IV)Cl4N2 (CYANBA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(IV)Cl4N2 (CYANBA)
C12H17O2Cl4Nb     
        Nb(V)Cl4O2 (WIGKIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)Cl4O2 (WIGKIG) (Geo)
C12H17O2Cl4Nb     
        Nb(V)Cl4O2 (WIGKIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -244.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)Cl4O2 (WIGKIG)
C12H30P2Cl4Nb     
        Nb(IV)Cl4P2 (CUHVIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(IV)Cl4P2 (CUHVIK) (Geo)
Cl5Nb             
        nbcl5r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Niobium pentachloride (Geo)
Cl5Nb             
        niobium(v) pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -168.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) pentachloride
HCNCl5Nb          
        Nb(V)Cl5N (CFNTNB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)Cl5N (CFNTNB) (Geo)
HCNCl5Nb          
        Nb(V)Cl5N (CFNTNB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)Cl5N (CFNTNB)
Cl6Nb             
        Nb(V)Cl6(-) (SIWLAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)Cl6(-) (SIWLAL) (Geo)
Cl6Nb             
        niobium(v) hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -282.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexachloride, anion
C2NCl8Nb          
        Nb(V)Cl5N (NUYDAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nb(V)Cl5N (NUYDAM) (Geo)
C2NCl8Nb          
        Nb(V)Cl5N (NUYDAM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)Cl5N (NUYDAM)
C2H6BrNb          
        dimethyl niobium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium bromide
C2H6BrNb          
        nb(ch3)2brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium bromide (Geo)
Br3Nb             
        niobium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) tribromide
OBr3Nb            
        nbobr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide tribromide (Geo)
OBr3Nb            
        niobium(v) oxide tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide tribromide
C8H16S3Br3Nb      
        NbS3Br3 (CANBEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
NbS3Br3 (CANBEY) (Geo)
C8H16S3Br3Nb      
        NbS3Br3 (CANBEY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -122.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
NbS3Br3 (CANBEY)
Br4Nb             
        nbbr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
niobium(V) tetrabromide, cation (Geo)
Br4Nb             
        niobium(v) tetrabromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   90.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
niobium(V) tetrabromide, cation
Br5Nb             
        nbbr5r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Niobium pentabromide (Geo)
Br5Nb             
        niobium(v) pentabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) pentabromide
Br6Nb             
        nb(v)br6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb(V)Br6 (Geo)
Br6Nb             
        niobium(v) hexabromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexabromide, anion
Br6Nb             
        nb(iv)br6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Nb(IV)Br6 2T2g
Cl12Nb6           
        nb6cl12, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb6Cl12, dication
Br12Nb6           
        nb6br12, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nb6Br12, dication
Mo                
        molybdenum, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  691.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum, dication
Mo                
        molybdenum, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  320.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum, cation
Mo                
        molybdenum, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  157.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum, atom
C10H12Mo          
        bicyclopentadienyl molybdenum dihydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl molybdenum dihydride
C10H12Mo          
        mo(cp)2h2r
REF: <B> REF: </B> No reference available, but data are consistent with other data.
Bicyclopentadienyl molybdenum dihydride (Geo)
C12H12Mo          
        dibenzene molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dibenzene molybdenum
C12H14Mo          
        bicyclopentadienyl ethylene molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl ethylene molybdenum
C12H16Mo          
        bicyclopentadienyl dimethyl molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dimethyl molybdenum
C14H20Mo          
        bicyclopentadienyl diethyl molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl diethyl molybdenum
C4N4Mo            
        molybdenum(iii) tetracyanide 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Molybdenum(III) tetracyanide 2E
C8H24N4Mo         
        Mo(NMe2)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mo(NMe2)4, triplet
H18N6Mo           
        mo(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  292.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(II)(NH3)6
H18N6Mo           
        mo(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(II)(NH3)6 (Geo)
C6N6Mo            
        mo(iii)(cn)6 4a2g
REF: For electronic state 1,4,A2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Mo(III)(CN)6 4A2g
C6H18OMo          
        Mo(VI)C5O (ACESEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)C5O (ACESEG) (Geo)
C6H18OMo          
        Mo(VI)C5O (ACESEG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)C5O (ACESEG)
O2Mo              
        molybdenum(iv) oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(IV) oxide
C2H6O2Mo          
        dimethyl molybdenium(vi) dioxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl molybdenium(VI) dioxide (Geo)
C6H18O2Mo         
        Mo(VI)C4O2 (ACESIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)C4O2 (ACESIK) (Geo)
C6H18O2Mo         
        Mo(VI)C4O2 (ACESIK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)C4O2 (ACESIK)
O3Mo              
        molybdenum(vi) trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) oxide
C7H5NO3Mo         
        cyclopentadienyl molybdenum nitrosyl dicarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cyclopentadienyl molybdenum nitrosyl dicarbonyl
C7H5NO3Mo         
        mo(cp)(co)2(no)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cyclopentadienyl molybdenum nitrosyl dicarbonyl (Geo)
C23H20N2O3Mo      
        Mo(II)C5ON2 (ACPSMO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(II)C5ON2 (ACPSMO) (Geo)
O4Mo              
        Mo(VI)O4(2-) (CHAMMO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O4(2-) (CHAMMO) (Geo)
O4Mo              
        Mo(VI)O4(2-) (CHAMMO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O4(2-) (CHAMMO)
H2O4Mo            
        molybdic acid (h2moo4)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -203.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdic acid (H2MoO4)
C4H8O5Mo          
        Mo(VI)O5 (BOWRUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O5 (BOWRUA) (Geo)
C4H8O5Mo          
        Mo(VI)O5 (BOWRUA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -228.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O5 (BOWRUA)
H12O6Mo           
        mo(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(II)(H2O)6
H12O6Mo           
        mo(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(II)(H2O)6 (Geo)
C6O6Mo            
        mo(co)6r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum hexacarbonyl (Geo)
C6O6Mo            
        molybdenum hexacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -218.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum hexacarbonyl
C10H14O6Mo        
        molybdenum dioxide di(acetylacetonate)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum dioxide di(acetylacetonate)
C15H21O6Mo        
        mo(acac)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -285.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mo(acac)3
C15H21O6Mo        
        Mo(III)O6 (ACACMO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(III)O6 (ACACMO) (Geo)
C15H21O6Mo        
        Mo(III)O6 (ACACMO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -286.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)O6 (ACACMO)
C6O12Mo           
        mo(iii)(ox)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -483.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)(Ox)3
C6O12Mo           
        mo(iii)(ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)(Ox)3 (Geo)
FMo               
        mofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) fluoride (Geo)
C7H3NO7FMo        
        Mo(VI)O5FN(-) (AFXPCM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O5FN(-) (AFXPCM) (Geo)
C7H3NO7FMo        
        Mo(VI)O5FN(-) (AFXPCM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -267.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O5FN(-) (AFXPCM)
F2Mo              
        molybdenum(ii) difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(II) difluoride
O2F2Mo            
        molybdenum(vi) difluoride dioxide
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(VI) difluoride dioxide
O2F2Mo            
        molybdenum(vi) dioxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -243.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Molybdenum(VI) dioxide difluoride
O2F2Mo            
        moo2f2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum dioxide difluoride (Geo)
F3Mo              
        molybdenum(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -145.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(III) trifluoride
F4Mo              
        molybdenum(iv) tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -226.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(IV) tetrafluoride
F4Mo              
        molybdenum(iii) tetrafluoride 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Molybdenum(III) tetrafluoride 2E
OF4Mo             
        molybdenum(vi) oxide tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -300.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) oxide tetrafluoride
OF4Mo             
        moof4r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum oxide tetrafluoride (Geo)
F5Mo              
        molybdenum(v) pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -296.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(V) pentafluoride
F6Mo              
        mo(vi)f6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)F6 d0 (Geo)
F6Mo              
        mof6r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum(VI) hexafluoride (Geo)
F6Mo              
        molybdenum(vi) hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -372.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) hexafluoride
F3SMo             
        molybdenum(v) sulfide trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Molybdenum(V) sulfide trifluoride
F4SMo             
        molybdenum(vi) sulfide tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -232.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Molybdenum(VI) sulfide tetrafluoride
C16H24S2Mo        
        bicyclopentadienyl dithioisopropyl molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dithioisopropyl molybdenum
C16H24S2Mo        
        bicyclopentadienyl dithiopropyl molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl dithiopropyl molybdenum
C18H28S2Mo        
        bicyclopentadienyl di(thio-n-butyl) molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl di(thio-n-butyl) molybdenum
C18H28S2Mo        
        bicyclopentadienyl di(thio-t-butyl) molybdenum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl di(thio-t-butyl) molybdenum
C8H20N2O2S2Mo     
        Mo(VI)S2O2N2 (FINJOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)S2O2N2 (FINJOB) (Geo)
C8H20N2O2S2Mo     
        Mo(VI)S2O2N2 (FINJOB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)S2O2N2 (FINJOB)
S4Mo              
        Mo(VI)S4(2-) (AMEHEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)S4(2-) (AMEHEF) (Geo)
S4Mo              
        Mo(VI)S4(2-) (AMEHEF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)S4(2-) (AMEHEF)
ClMo              
        moclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) chloride (Geo)
ClMo              
        molybdenum(i) chloride
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) chloride
C10H10Cl2Mo       
        bicyclopentadienyl molybdenum dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl molybdenum dichloride
C10H10Cl2Mo       
        mo(cp)2Cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
mo(cp)2Cl2
O2Cl2Mo           
        molybdenum(vi) dichloride dioxide
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(VI) dichloride dioxide
O2Cl2Mo           
        molybdenum(vi) dioxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -151.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) dioxide dichloride
O2Cl2Mo           
        moo2cl2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum dioxide dichloride (Geo)
C10H8N2O2Cl2Mo    
        Mo(VI)O2Cl2N2 (AGANIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O2Cl2N2 (AGANIF) (Geo)
C10H8N2O2Cl2Mo    
        Mo(VI)O2Cl2N2 (AGANIF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -107.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O2Cl2N2 (AGANIF)
C8H6N4O2Cl2Mo     
        Mo(VI)O2Cl2N2 (AGANEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O2Cl2N2 (AGANEB) (Geo)
C8H6N4O2Cl2Mo     
        Mo(VI)O2Cl2N2 (AGANEB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O2Cl2N2 (AGANEB)
Cl3Mo             
        molybdenum(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(III) trichloride
C3H12N6O3Cl3Mo    
        Mo(III)Cl3O3 (BOHYEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(III)Cl3O3 (BOHYEC) (Geo)
Cl4Mo             
        molybdenum(iv) tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(IV) tetrachloride
OCl4Mo            
        molybdenum(vi) oxide tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -141.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) oxide tetrachloride
OCl4Mo            
        moocl4r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum oxide tetrachloride (Geo)
OCl4Mo            
        Mo(V)Cl4O(-) (IWELOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(V)Cl4O(-) (IWELOL) (Geo)
OCl4Mo            
        Mo(V)Cl4O(-) (IWELOL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -232.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(V)Cl4O(-) (IWELOL)
Cl5Mo             
        mocl5r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Molybdenum pentachloride (Geo)
Cl5Mo             
        molybdenum(v) pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -107.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(V) pentachloride
Cl6Mo             
        mocl6r
REF: <B> REF: </B> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Molybdenum(VI) hexachloride (Geo)
Cl6Mo             
        molybdenum(vi) hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(VI) hexachloride
C8H12O8CrMo       
        crmo(ac)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CrMo(ac)4 (Geo)
C8H12O8CrMo       
        molybdenum chromium tetraacetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -465.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum Chromium tetraacetate
BrMo              
        mobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) bromide (Geo)
BrMo              
        molybdenum(i) bromide
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) bromide
Br2Mo             
        molybdenum(ii) dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(II) dibromide
C10H10Br2Mo       
        bicyclopentadienyl molybdenum dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl molybdenum dibromide
C10H10Br2Mo       
        mo(cp)2Br2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mo(Cp)2Br2
O2Br2Mo           
        molybdenum(vi) dibromide dioxide
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(VI) dibromide dioxide
O2Br2Mo           
        molybdenum(vi) dioxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> No reference available, but data are consistent with other data.
Molybdenum(VI) dioxide dibromide
O2Br2Mo           
        moo2br2r
REF: <B> REF: </B> Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).
Molybdenum dioxide dibromide (Geo)
C10H8N2O2Br2Mo    
        Mo(VI)O2Br2N2 (BPYRMO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(VI)O2Br2N2 (BPYRMO) (Geo)
C10H8N2O2Br2Mo    
        Mo(VI)O2Br2N2 (BPYRMO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)O2Br2N2 (BPYRMO)
Br3Mo             
        molybdenum(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(III) tribromide
Br4Mo             
        molybdenum(iv) tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum(IV) tetrabromide
C4H12S2Br4Mo      
        Mo(III)Br4S2(-) (CUVTUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(III)Br4S2(-) (CUVTUI) (Geo)
C4H12S2Br4Mo      
        Mo(III)Br4S2(-) (CUVTUI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)Br4S2(-) (CUVTUI)
Br6Mo             
        mo(vi)br6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(VI)Br6 d0 (Geo)
C17H14O4Mo2       
        Mo2C17 (ALLCPM10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo2C17 (ALLCPM10) (Geo)
C17H14O4Mo2       
        Mo2C17 (ALLCPM10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo2C17 (ALLCPM10)
O6Mo2             
        Mo2O6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S.G. Lias, J.E. Bartness, J. F. Liebman, J.L. Holmes, R.D. Levin, W.G. Mallard, "Gas-Phase Ion and Neutral Thermochemistry", J. Phys. Chem. Ref. Data, 1988, 17, Suppl. 1
Mo2O6
O6Mo2             
        molybdenum trioxide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Molybdenum trioxide, dimer
C8H12O8Mo2        
        Mo2(Ac)4 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Molybdenum acetate (Geo)
C8H12O8Mo2        
        Mo2(Acet)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -430.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mo2(Acet)4
C8H12O8Mo2        
        molybdenum diacetate, dimer r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum diacetate, dimer (Geo)
C8H12O8Mo2        
        molybdenum diacetate, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -430.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Molybdenum diacetate, dimer
C10O10Mo2         
        mo2(co)10 dianion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo2(CO)10 dianion (Geo)
C10O10Mo2         
        mo2(co)10 dianion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -397.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo2(CO)10 dianion
O2Cl6Mo2          
        Mo2Cl6O2(2-) (BELWAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo2Cl6O2(2-) (BELWAQ) (Geo)
Cl9Mo2            
        Mo(III)2Cl9(3-) (FAFSOU01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(III)2Cl9(3-) (FAFSOU01) (Geo)
Cl9Mo2            
        Mo(III)2Cl9(3-) (FAFSOU01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -246.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)2Cl9(3-) (FAFSOU01)
O2Br6Mo2          
        Mo2Br6O2(2-) (BELWEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo2Br6O2(2-) (BELWEU) (Geo)
O2Br6Mo2          
        Mo2Br6O2(2-) (BELWEU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -256.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo2Br6O2(2-) (BELWEU)
Br9Mo2            
        mo2br9r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Mo2Br9, trianion (Geo)
Tc                
        Technetium, 8Pu
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  210.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Technetium, 8P(u) state
Tc                
        technetium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  162.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Technetium, atom
C11H11Tc          
        tc(cp)(c6h6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)(C6H6)
C11H11Tc          
        tc(cp)(c6h6)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)(C6H6) (Geo)
C15H19Tc          
        Tc(Cp)2C (VIXRAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(Cp)2C (VIXRAV) (Geo)
C15H19Tc          
        Tc(Cp)2C (VIXRAV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)2C (VIXRAV)
H18N6Tc           
        tc(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  301.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(II)(NH3)6
H18N6Tc           
        tc(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(II)(NH3)6 (Geo)
C18H18N6Tc        
        Tc(VII)N6(+) (WACSAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(VII)N6(+) (WACSAU) (Geo)
C18H18N6Tc        
        Tc(VII)N6(+) (WACSAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  245.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(VII)N6(+) (WACSAU)
C12H12N4OTc       
        Tc(V)N4O(-) (WACRUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)N4O(-) (WACRUN) (Geo)
C12H12N4OTc       
        Tc(V)N4O(-) (WACRUN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)N4O(-) (WACRUN)
C4H16N4O2Tc       
        Tc(III)N4O2(-) (BEWRIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(III)N4O2(-) (BEWRIE) (Geo)
C4H16N4O2Tc       
        Tc(III)N4O2(-) (BEWRIE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(III)N4O2(-) (BEWRIE)
C6H20N4O2Tc       
        Tc(V)N4O2(+) (NIPRIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)N4O2(+) (NIPRIN) (Geo)
C6H20N4O2Tc       
        Tc(V)N4O2(+) (NIPRIN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)N4O2(+) (NIPRIN)
CH3O3Tc           
        methyl technetium(vii) trioxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl technetium(VII) trioxide (Geo)
C8H5O3Tc          
        tc(cp)(co)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)(CO)3
C8H5O3Tc          
        tc(cp)(co)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)(CO)3 (Geo)
C13H15O3Tc        
        Tc(Cp)(CO)3 (KITDAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(Cp)(CO)3 (KITDAS) (Geo)
C13H15O3Tc        
        Tc(Cp)(CO)3 (KITDAS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)(CO)3 (KITDAS)
O4Tc              
        pertechnetate anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -184.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pertechnetate anion
O4Tc              
        Tc(VII)O4(-) (AMOGIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(VII)O4(-) (AMOGIS) (Geo)
O4Tc              
        Tc(VII)O4(-) (AMOGIS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(VII)O4(-) (AMOGIS)
O4Tc              
        tco4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pertechnetate anion (Geo)
C5O5Tc            
        tc(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium pentacarbonyl, anion (Geo)
C5O5Tc            
        technetium pentacarbonyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -206.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    0.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium pentacarbonyl, anion
H12O6Tc           
        tc(ii)(h2o)6 6ag
REF: For electronic state 1,6,AG 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Tc(II)(H2O)6 6Ag
H12O6Tc           
        tc(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(II)(H2O)6
H12O6Tc           
        tc(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(II)(H2O)6 (Geo)
C6O6Tc            
        tc(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium hexacarbonyl, cation (Geo)
C6O6Tc            
        technetium hexacarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium hexacarbonyl, cation
C15H21O6Tc        
        Tc(III)O6 (KABMIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(III)O6 (KABMIJ) (Geo)
C15H21O6Tc        
        Tc(III)O6 (KABMIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -244.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(III)O6 (KABMIJ)
C14H30N2O6Tc      
        Tc(IV)O6 (VOFHAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(IV)O6 (VOFHAZ) (Geo)
C14H30N2O6Tc      
        Tc(IV)O6 (VOFHAZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(IV)O6 (VOFHAZ)
FTc               
        tcfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) fluoride (Geo)
OFTc              
        tcofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide fluoride (Geo)
OFTc              
        technetium(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide fluoride
C5O5FTc           
        tc(co)5f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5F
C5O5FTc           
        tc(co)5fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5F (Geo)
F3Tc              
        tcf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) trifluoride (Geo)
F3Tc              
        technetium(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) trifluoride
C5N5OSTc          
        Tc(V)C4NO(2-) (PAFHAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)C4NO(2-) (PAFHAF) (Geo)
C5N5OSTc          
        Tc(V)C4NO(2-) (PAFHAF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  115.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)C4NO(2-) (PAFHAF)
C12H26N2O2S2Tc    
        Tc(V)N2S2O2(+) (SOXMIB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)N2S2O2(+) (SOXMIB) (Geo)
C12H26N2O2S2Tc    
        Tc(V)N2S2O2(+) (SOXMIB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)N2S2O2(+) (SOXMIB)
C4H8O3S2Tc        
        Tc(V)S2O3(-) (ASMETE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)S2O3(-) (ASMETE) (Geo)
C4H8O3S2Tc        
        Tc(V)S2O3(-) (ASMETE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -166.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)S2O3(-) (ASMETE)
C18H15N3S3Tc      
        Tc(VI)S3N3 (BUMCER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(VI)S3N3 (BUMCER) (Geo)
C18H15N3S3Tc      
        Tc(VI)S3N3 (BUMCER)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   97.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(VI)S3N3 (BUMCER)
C4H8OS4Tc         
        Tc(V)S4O(-) (PATXTC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)S4O(-) (PATXTC) (Geo)
C4H8OS4Tc         
        Tc(V)S4O(-) (PATXTC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -107.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)S4O(-) (PATXTC)
C4H8O3S4Tc        
        Tc(V)S4O(-) (BATMTC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)S4O(-) (BATMTC) (Geo)
C4H8O3S4Tc        
        Tc(V)S4O(-) (BATMTC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)S4O(-) (BATMTC)
ClTc              
        tcclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) chloride (Geo)
ClTc              
        technetium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) chloride
C10H10ClTc        
        Tc(Cp)2Cl (VICLIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(Cp)2Cl (VICLIC) (Geo)
C10H10ClTc        
        Tc(Cp)2Cl (VICLIC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(Cp)2Cl (VICLIC)
C17H16N2O3ClTc    
        Tc(V)N2O3Cl (DAGSOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)N2O3Cl (DAGSOT) (Geo)
C17H16N2O3ClTc    
        Tc(V)N2O3Cl (DAGSOT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)N2O3Cl (DAGSOT)
C5O5ClTc          
        tc(co)5cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -196.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5Cl
C5O5ClTc          
        tc(co)5clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5Cl (Geo)
C4H8OS3ClTc       
        Tc(V)S3OCl (AMOMOE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)S3OCl (AMOMOE) (Geo)
C4H8OS3ClTc       
        Tc(V)S3OCl (AMOMOE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)S3OCl (AMOMOE)
C8H12N4Cl2Tc      
        Tc(III)N4Cl2(+) (YOMRUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(III)N4Cl2(+) (YOMRUN) (Geo)
C8H12N4Cl2Tc      
        Tc(III)N4Cl2(+) (YOMRUN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  183.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(III)N4Cl2(+) (YOMRUN)
C20H20N4Cl2Tc     
        Tc(II)N4Cl2 (ZOPWAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(II)N4Cl2 (ZOPWAC) (Geo)
C20H20N4Cl2Tc     
        Tc(II)N4Cl2 (ZOPWAC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(II)N4Cl2 (ZOPWAC)
C12H32P4Cl2Tc     
        Tc(III)P4Cl2(+) (BAJDOF10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(III)P4Cl2(+) (BAJDOF10) (Geo)
Cl3Tc             
        tccl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) trichloride (Geo)
Cl3Tc             
        technetium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) trichloride
C18H21N3Cl3Tc     
        Tc(III)N3Cl3 (JEVMAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(III)N3Cl3 (JEVMAY) (Geo)
C18H21N3Cl3Tc     
        Tc(III)N3Cl3 (JEVMAY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(III)N3Cl3 (JEVMAY)
Cl4Tc             
        technetium(ii) tetrachloride 6a1
REF: For electronic state 1,6,A1 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Technetium(II) tetrachloride 6A1
OCl4Tc            
        Tc(V)Cl4O(-) (VAVVAP01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(V)Cl4O(-) (VAVVAP01) (Geo)
OCl4Tc            
        Tc(V)Cl4O(-) (VAVVAP01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(V)Cl4O(-) (VAVVAP01)
C6H18P2Cl4Tc      
        Tc(IV)Cl4P2 (LALGUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(IV)Cl4P2 (LALGUA) (Geo)
C8H16S2Cl4Tc      
        Tc(IV)S2Cl4 (WAJFOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(IV)S2Cl4 (WAJFOD) (Geo)
C8H16S2Cl4Tc      
        Tc(IV)S2Cl4 (WAJFOD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(IV)S2Cl4 (WAJFOD)
Cl6Tc             
        Tc(IV)Cl6(2-) (CIMFEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(IV)Cl6(2-) (CIMFEJ) (Geo)
Cl6Tc             
        Tc(IV)Cl6(2-) (CIMFEJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -169.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(IV)Cl6(2-) (CIMFEJ)
BrTc              
        tcbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) bromide (Geo)
BrTc              
        technetium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) bromide
OBrTc             
        tcobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide bromide (Geo)
OBrTc             
        technetium(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide bromide
C5O5BrTc          
        tc(co)5br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -189.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5Br
C5O5BrTc          
        tc(co)5brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5Br (Geo)
Br3Tc             
        tcbr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) tribromide (Geo)
Br3Tc             
        technetium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) tribromide
NBr4Tc            
        Tc(VI)NBr4(-) (DANNIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tc(VI)NBr4(-) (DANNIP) (Geo)
NBr4Tc            
        Tc(VI)NBr4(-) (DANNIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(VI)NBr4(-) (DANNIP)
Ru                
        ruthenium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  155.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Ruthenium, atom
C10H10Ru          
        Ru(Cp)2 (CYCPRU07) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(Cp)2 (CYCPRU07) (Geo)
C10H10Ru          
        Ru(Cp)2 (CYCPRU07)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(Cp)2 (CYCPRU07)
C10H10Ru          
        ru(cp)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenocene (Geo)
C10H10Ru          
        ruthenocene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> No reference available, but data are consistent with other data.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenocene
C10H12Ru          
        RuC10 (JODLIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuC10 (JODLIX) (Geo)
C10H12Ru          
        RuC10 (JODLIX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   74.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuC10 (JODLIX)
C13H14Ru          
        RuC10 (CEJLOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuC10 (CEJLOS) (Geo)
C13H14Ru          
        RuC10 (CEJLOS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuC10 (CEJLOS)
C10H11NRu         
        RuC10 (BEPJIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuC10 (BEPJIP) (Geo)
C10H11NRu         
        RuC10 (BEPJIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   92.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuC10 (BEPJIP)
H18N6Ru           
        ru(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  264.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(NH3)6
H18N6Ru           
        ru(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(NH3)6 (Geo)
C5H20N6Ru         
        Ru(III)N6(3+) (NEFYAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)N6(3+) (NEFYAY) (Geo)
C5H20N6Ru         
        Ru(III)N6(3+) (NEFYAY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  629.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)N6(3+) (NEFYAY)
C6N6Ru            
        ru(iii)(cn)6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Ru(III)(CN)6 2T2g
C12H18N6Ru        
        Ru(II)N6(2+) (VIYMIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(II)N6(2+) (VIYMIZ) (Geo)
C12H18N6Ru        
        Ru(II)N6(2+) (VIYMIZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  415.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)N6(2+) (VIYMIZ)
H17N5ORu          
        [ru(nh3)5h2o]++ r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ru(NH3)5H2O]++ (Geo)
CH5O2Ru           
        methyl ruthenium(iii) dihydroxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl ruthenium(III) dihydroxide (Geo)
C6H12O3Ru         
        Ru(II)(C6H6)(H2O)3(2+) (GAWTED) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)
C6H12O3Ru         
        Ru(II)(C6H6)(H2O)3(2+) (GAWTED)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  267.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(C6H6)(H2O)3(2+) (GAWTED)
C5H18N3O3Ru       
        Ru(III)O3N3(2+) (GOKBIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)O3N3(2+) (GOKBIR) (Geo)
C5H18N3O3Ru       
        Ru(III)O3N3(2+) (GOKBIR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  181.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)O3N3(2+) (GOKBIR)
C6N3O3Ru          
        Ru(CN)3(CO)3(-) (XIHWEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)
C6N3O3Ru          
        Ru(CN)3(CO)3(-) (XIHWEQ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CN)3(CO)3(-) (XIHWEQ)
C6H4O4Ru          
        ethylene ruthenium tetracarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylene ruthenium tetracarbonyl
C6H4O4Ru          
        ru(co)4c2h4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ethylene ruthenium tetracarbonyl (Geo)
C5O5Ru            
        ru(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium pentacarbonyl (Geo)
C5O5Ru            
        ruthenium pentacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium pentacarbonyl
H12O6Ru           
        Ru(II)(H2O)6(2+) (BONPEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(II)(H2O)6(2+) (BONPEZ) (Geo)
H12O6Ru           
        Ru(II)(H2O)6(2+) (BONPEZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(H2O)6(2+) (BONPEZ)
H12O6Ru           
        ru(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   95.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(H2O)6
H12O6Ru           
        ru(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(II)(H2O)6 (Geo)
C3H6O6Ru          
        Ru(CO)3(H2O)3(2+) (GOZYOJ01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)
C3H6O6Ru          
        Ru(CO)3(H2O)3(2+) (GOZYOJ01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  151.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3(H2O)3(2+) (GOZYOJ01)
C10H18O6Ru        
        ru(acac)2_2h2o
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -267.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(Acac)2.2H2O
C10H18O6Ru        
        ru(acac)2_2h2or
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(Acac)2.2H2O (Geo)
C15H21O6Ru        
        Ru(III)O6 (ACACRU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)O6 (ACACRU) (Geo)
C15H21O6Ru        
        Ru(III)O6 (ACACRU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -264.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)O6 (ACACRU)
C10H10N4O6Ru      
        ru(c4h4n2coo)2(h2o)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(C4H4N2COO)2(H2O)2
C10H10N4O6Ru      
        ru(c4h4n2coo)2(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(C4H4N2COO)2(H2O)2 (Geo)
CH2N4O10Ru        
        Ru(NO2)4(CO)(H2O)(2+) (ILEVOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(NO2)4(CO)(H2O)(2+) (ILEVOK) (Geo)
C6O12Ru           
        Ru(III)(Ox)3(3-) (DUKNOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)(Ox)3(3-) (DUKNOM) (Geo)
C6O12Ru           
        Ru(III)(Ox)3(3-) (DUKNOM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -479.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)(Ox)3(3-) (DUKNOM)
FRu               
        rufr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) fluoride (Geo)
FRu               
        ruthenium(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   70.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) fluoride
OF2Ru             
        ruof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide difluoride (Geo)
OF2Ru             
        ruthenium(iv) oxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide difluoride
F3Ru              
        ruf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(III) trifluoride (Geo)
F3Ru              
        ruthenium(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(III) trifluoride
F6Ru              
        ru(iii)f6 2t2g
REF: For electronic state 1,2,T2G 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Ru(III)F6 2T2g
C20H27O2PRu       
        Ru(Cp)(CO)CP (CIMXAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(Cp)(CO)CP (CIMXAX) (Geo)
C10H15O4PRu       
        ru(co)4(pet3)
REF: <B>Dipole:</B>    6.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)4(PEt3)
C10H15O4PRu       
        ru(co)4(pet3)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)4(PEt3) (Geo)
C15H42P5Ru        
        Ru(0)P5 (DOWFIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(0)P5 (DOWFIE) (Geo)
ClRu              
        ruclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) chloride (Geo)
ClRu              
        ruthenium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   98.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) chloride
H15N5ClRu         
        [ru(nh3)5cl]++ r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Ru(NH3)5Cl]++ (Geo)
H12N4O2SClRu      
        RuN4SCl(+) (LUNXOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuN4SCl(+) (LUNXOH) (Geo)
H12N4O2SClRu      
        RuN4SCl(+) (LUNXOH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuN4SCl(+) (LUNXOH)
C15H30N3S6ClRu    
        Ru(IV)S6Cl (ETCCRU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(IV)S6Cl (ETCCRU) (Geo)
C15H30N3S6ClRu    
        Ru(IV)S6Cl (ETCCRU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(IV)S6Cl (ETCCRU)
OCl2Ru            
        ruocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide dichloride (Geo)
OCl2Ru            
        ruthenium(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide dichloride
C3H2O4Cl2Ru       
        Ru(CO)3Cl2(H2O) (OLUWUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)3Cl2(H2O) (OLUWUN) (Geo)
C3H2O4Cl2Ru       
        Ru(CO)3Cl2(H2O) (OLUWUN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3Cl2(H2O) (OLUWUN)
C7H8O4Cl2Ru       
        Ru(CO)3Cl2O (ZUHBEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)3Cl2O (ZUHBEJ) (Geo)
C7H8O4Cl2Ru       
        Ru(CO)3Cl2O (ZUHBEJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -208.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3Cl2O (ZUHBEJ)
Cl3Ru             
        rucl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(III) trichloride (Geo)
Cl3Ru             
        ruthenium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(III) trichloride
C2H8N3OCl3Ru      
        Ru(III)N3Cl3 (PIDMUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)N3Cl3 (PIDMUK) (Geo)
C2H8N3OCl3Ru      
        Ru(III)N3Cl3 (PIDMUK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)N3Cl3 (PIDMUK)
C3O3Cl3Ru         
        Ru(CO)3CL3 (DEYJOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)3CL3 (DEYJOG) (Geo)
C3O3Cl3Ru         
        Ru(CO)3CL3 (DEYJOG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3CL3 (DEYJOG)
C3O3Cl3Ru         
        Ru(CO)3Cl3(-) (JEDUUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)3Cl3(-) (JEDUUI) (Geo)
C4H6N2Cl4Ru       
        RuCl4N2 (MAWFAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuCl4N2 (MAWFAR) (Geo)
C4H6N2Cl4Ru       
        RuCl4N2 (MAWFAR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuCl4N2 (MAWFAR)
C10H8N2Cl4Ru      
        Ru(III)Cl4N2(-) (JAYSOR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)Cl4N2(-) (JAYSOR) (Geo)
C10H8N2Cl4Ru      
        Ru(III)Cl4N2(-) (JAYSOR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)Cl4N2(-) (JAYSOR)
C6H14N4Cl4Ru      
        Ru(III)N2Cl4(-) (FUMWIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)N2Cl4(-) (FUMWIT) (Geo)
C6H14N4Cl4Ru      
        Ru(III)N2Cl4(-) (FUMWIT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)N2Cl4(-) (FUMWIT)
Cl6Ru             
        Ru(IV)Cl6(2-) (YARREP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(IV)Cl6(2-) (YARREP) (Geo)
Cl6Ru             
        Ru(IV)Cl6(2-) (YARREP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(IV)Cl6(2-) (YARREP)
Cl6Ru             
        Ru(III)Cl6(3-) (YOJBUU01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)Cl6(3-) (YOJBUU01) (Geo)
Cl6Ru             
        Ru(III)Cl6(3-) (YOJBUU01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)Cl6(3-) (YOJBUU01)
BrRu              
        rubrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) bromide (Geo)
BrRu              
        ruthenium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  106.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) bromide
C7H5O2BrRu        
        Ru(Cp)(CO)2Br (BUPNOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(Cp)(CO)2Br (BUPNOP) (Geo)
C7H5O2BrRu        
        Ru(Cp)(CO)2Br (BUPNOP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(Cp)(CO)2Br (BUPNOP)
OBr2Ru            
        ruobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide dibromide (Geo)
OBr2Ru            
        ruthenium(iv) oxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide dibromide
C12H8N2O2Br2Ru    
        RuN2(CO)2Br2 (TAWVOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuN2(CO)2Br2 (TAWVOC) (Geo)
C12H8N2O2Br2Ru    
        RuN2(CO)2Br2 (TAWVOC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuN2(CO)2Br2 (TAWVOC)
C2H8N3OBr3Ru      
        Ru(III)N3Br3 (PIDNAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)N3Br3 (PIDNAR) (Geo)
C2H8N3OBr3Ru      
        Ru(III)N3Br3 (PIDNAR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)N3Br3 (PIDNAR)
Ru2               
        ru2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium, dimer (Geo)
Ru2               
        ruthenium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  247.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium, dimer
C14H8O6Ru2        
        ru2(c8h8)(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru2(C8H8)(CO)6 (Geo)
C8O8Ru2           
        ru2(co)8 dianion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru2(CO)8 dianion (Geo)
C8O8Ru2           
        ru2(co)8 dianion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -289.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru2(CO)8 dianion
Rh                
        rhodium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  300.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Rhodium, cation
Rh                
        rhodium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  133.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Rhodium, atom
C6N6Rh            
        rh(cn)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(III) hexacyanide (Geo)
C6N6Rh            
        rhodium(iii) hexacyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  282.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(III) hexacyanide
C6H24N6Rh         
        Rh(III)N6(3+) (CRHENC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N6(3+) (CRHENC) (Geo)
C6H24N6Rh         
        Rh(III)N6(3+) (CRHENC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  632.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N6(3+) (CRHENC)
C12H18N6Rh        
        Rh(III)N6(3+) (VENYAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N6(3+) (VENYAO) (Geo)
C12H18N6Rh        
        Rh(III)N6(3+) (VENYAO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  773.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N6(3+) (VENYAO)
C12H30N6Rh        
        Rh(III)N6(3+) (HOHKEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N6(3+) (HOHKEU) (Geo)
C12H30N6Rh        
        Rh(III)N6(3+) (HOHKEU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  649.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N6(3+) (HOHKEU)
ORh               
        rhodium(ii) oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  121.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(II) oxide
ORh               
        rhor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(II) oxide (Geo)
C18H39N7O2Rh      
        Rh(III)N6(3+) (LEJCUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N6(3+) (LEJCUY) (Geo)
C4O4Rh            
        rh(co)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium tetracarbonyl, anion (Geo)
C4O4Rh            
        rhodium tetracarbonyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -135.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    1.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium tetracarbonyl, anion
C24H16N6O4Rh      
        Rh(III)N6 (GOYRER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N6 (GOYRER) (Geo)
C5O5Rh            
        rh(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium pentacarbonyl, cation (Geo)
C5O5Rh            
        rhodium pentacarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium pentacarbonyl, cation
H12O6Rh           
        Rh(III)(H2O)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(III) hexaquo (Geo)
H12O6Rh           
        rh(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  130.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(II)(H2O)6
H12O6Rh           
        rh(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(II)(H2O)6 (Geo)
C6O12Rh           
        Rh(III)O6(3-) (CAZCIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)O6(3-) (CAZCIP) (Geo)
FRh               
        rhfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) fluoride (Geo)
FRh               
        rhodium(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   77.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) fluoride
C12H36P3Rh        
        Rh(III)P3C3 (KIJSEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)P3C3 (KIJSEB) (Geo)
C14H36P3Rh        
        Rh(III)P3C3 (TOXBEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)P3C3 (TOXBEN) (Geo)
SRh               
        rhodium(ii) sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  128.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium sulfide
SRh               
        rhsr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium sulfide (Geo)
C13H33N2SRh       
        Rh(III)C3N2S (KIJSAX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)C3N2S (KIJSAX)
C3H15N9S3Rh       
        Rh(III)N3S3(3+) (SCRHCL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N3S3(3+) (SCRHCL) (Geo)
C3H15N9S3Rh       
        Rh(III)N3S3(3+) (SCRHCL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  730.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N3S3(3+) (SCRHCL)
ClRh              
        rhclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(i) chloride (Geo)
ClRh              
        rhodium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  105.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(i) chloride
C8H12ClRh         
        Rh(I)C8Cl (DBURHC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(I)C8Cl (DBURHC10) (Geo)
C8H12ClRh         
        Rh(I)C8Cl (DBURHC10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(I)C8Cl (DBURHC10)
CH4OClRh          
        methyl rhodium(iii) chloride hydroxide
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl rhodium(III) chloride hydroxide (Geo)
C5H4N2O2ClRh      
        RhC2NCl (CAWZUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RhC2NCl (CAWZUV) (Geo)
C5H4N2O2ClRh      
        RhC2NCl (CAWZUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RhC2NCl (CAWZUV)
C4H16N4Cl2Rh      
        Rh(III)N4Cl2(+) (DEYMUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N4Cl2(+) (DEYMUP) (Geo)
C4H16N4Cl2Rh      
        Rh(III)N4Cl2(+) (DEYMUP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N4Cl2(+) (DEYMUP)
C2O2Cl2Rh         
        Rh(I)C2Cl2(-) (GABKOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(I)C2Cl2(-) (GABKOJ) (Geo)
C8H14N4O4Cl2Rh    
        Rh(III)N4Cl2(-) (CDMGRH10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N4Cl2(-) (CDMGRH10) (Geo)
C6H18O3S3Cl3Rh    
        Rh(III)OS2Cl3 (DMSRHC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)OS2Cl3 (DMSRHC10) (Geo)
Cl4Rh             
        rhcl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) tetrachloride, cation (Geo)
O2Cl4Rh           
        Rh(III)O2Cl4(-) (TMAARH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)O2Cl4(-) (TMAARH) (Geo)
BrRh              
        rhbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) bromide (Geo)
BrRh              
        rhodium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  112.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) bromide
OBr2Rh            
        rhobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) oxide dibromide, cation (Geo)
OBr2Rh            
        rhodium(v) oxide dibromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  273.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) oxide dibromide, cation
Br4Rh             
        rhbr4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) tetrabromide, cation (Geo)
Br4Rh             
        rhodium(v) tetrabromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) tetrabromide, cation
C8O8Rh2           
        rh2(co)8
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh2(CO)8
C8O8Rh2           
        rh2(co)8r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh2(CO)8 (Geo)
C4O4Cl2Rh2        
        Rh2Cl2C4 (FUZBEH01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh2Cl2C4 (FUZBEH01) (Geo)
C4O4Cl2Rh2        
        Rh2Cl2C4 (FUZBEH01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh2Cl2C4 (FUZBEH01)
C20H30Cl3Rh2      
        Rh2(Cp)2Cl3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Trichloro-bis((pentamethylcyclopentadienyl) rhodium(iii)) (Geo)
C13H13O2BrRh2     
        Rh2(Cp)2CO2Br (MLDRHB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh2(Cp)2CO2Br (MLDRHB10) (Geo)
C13H13O2BrRh2     
        Rh2(Cp)2CO2Br (MLDRHB10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh2(Cp)2CO2Br (MLDRHB10)
C12H20Br2Rh2      
        Rh2C12Br2 (RHBRAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh2C12Br2 (RHBRAL) (Geo)
C12H20Br2Rh2      
        Rh2C12Br2 (RHBRAL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh2C12Br2 (RHBRAL)
Pd                
        palladium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   90.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Palladium, atom
HPd               
        pdh_cat_r
REF: <B> REF: </B> G. Ohanessian and W. A. Goddard, Acc. Chem. Res., 23, 386 (1990).
Pd-H(+) (singlet sigma(+)) (Geo)
HPd               
        pdhr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 277 (1994); ibid 86, 219 (1993).
Pd-H (doublet sigma(+)) (Geo)
H2Pd              
        pdh2r
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 441 (1994).
Palladium dihydride (Geo)
CH3Pd             
        pd_cat_ch3r
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 441 (1994).
Methyl palladium cation (Geo)
CH3Pd             
        pdch3r
REF: <B> REF: </B> P. E. M. Siegbahn, J. Am. Chem. Soc., 116, 7722 (1994).
Methyl palladium (Geo)
CH4Pd             
        pd(ch3)hr
REF: <B> REF: </B> P. E. M. Siegbahn, J. Am. Chem. Soc., 116, 7722 (1994).
Methyl palladium hydride (Geo)
C2H2Pd            
        pdc2h2r
REF: <B> REF: </B> M. Sodupe and C. W. Bauschlicher, J. Phys. Chem., 95, 8640 (1991).
Pd(C2H2) cation (Geo)
C2H6Pd            
        pd(ch3)2_catr
REF: <B> REF: </B> M. Rosi, C. W. Bauschlicher, S. R. Langhoff, and H. Partridge, J. Chem. Phys., 94, 8656 (1990).
Dimethyl palladium, cation (Geo)
C2H6Pd            
        pd(ch3)2r
REF: <B> REF: </B> P. E. M. Siegbahn and M. R. A. Blomberg, J. Am. Chem. Soc., 114, 10548 (1992).
Dimethyl palladium (Geo)
C4H8Pd            
        pd(-(ch2)4-)r
REF: <B> REF: </B> P. E. M. Siegbahn and M. R. A. Blomberg, J. Am. Chem. Soc., 114, 10548 (1992).
Pd(-CH2-CH2-CH2-CH2-) (Geo)
C8H10Pd           
        Pd(Cp)C3 (ALCPPD10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(Cp)C3 (ALCPPD10) (Geo)
C8H10Pd           
        Pd(Cp)C3 (ALCPPD10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(Cp)C3 (ALCPPD10)
C9H21N2Pd         
        Pd(II)C3Cl3(-) (BEHMIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)C3Cl3(-) (BEHMIK) (Geo)
H12N4Pd           
        pd(ii)(nh3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  333.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(NH3)4
H12N4Pd           
        pd(ii)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(NH3)4 (Geo)
C4N4Pd            
        pd(cn)4_ani_r
REF: <B> REF: </B> S. Jerome-Lerutte, Acta Cryst., B27, 2538 (1971).
Palladium tetracyanide (Geo)
C4N4Pd            
        Pd(II)(CN)4(2-) (EATCPD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)(CN)4(2-) (EATCPD) (Geo)
C4N4Pd            
        Pd(II)(CN)4(2-) (EATCPD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  117.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(CN)4(2-) (EATCPD)
C8H12N4Pd         
        Pd(II)N4(2+) (KUXSIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N4(2+) (KUXSIF) (Geo)
C8H12N4Pd         
        Pd(II)N4(2+) (KUXSIF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  443.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)N4(2+) (KUXSIF)
C10H20N4Pd        
        Pd(II)N4(2+) (BUXSIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N4(2+) (BUXSIW) (Geo)
C12H8N4Pd         
        Pd(II)(CN)2N2 (JARCEK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)(CN)2N2 (JARCEK) (Geo)
C12H8N4Pd         
        Pd(II)(CN)2N2 (JARCEK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  144.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(CN)2N2 (JARCEK)
H18N6Pd           
        pd(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  303.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(NH3)6
H18N6Pd           
        pd(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(NH3)6 (Geo)
H2OPd             
        pdhohr
REF: <B> REF: </B> P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, J. Phys. Chem., 97, 2564 (1993).
Palladium hydride hydroxide (Geo)
COPd              
        pdcor
REF: <B> REF: </B> M. R. A. Blomberg, C. A. M. Karlsson, and P. E. M. Siegbahn, J. Phys. Chem., 97, 9341 (1993).
Pd-CO (Geo)
C2H6OPd           
        methyl methoxy palladium(ii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl methoxy palladium(II)
C2H6OPd           
        pd(ch3)(och3)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl methoxy palladium(II) (Geo)
O2Pd              
        pdo2r
REF: <B> REF: </B> P. E. M. Siegbahn, J. Phys. Chem., 97, 9096 (1993).
Palladium dioxide (Geo)
H8O4Pd            
        palladium(ii) tetraquo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  183.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   16.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetraquo
H8O4Pd            
        pd(ii)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetraquo (Geo)
C4O4Pd            
        pd(co)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(CO)4
C4O4Pd            
        pd(co)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(CO)4 (Geo)
C6H17O4Pd         
        pd(ii)(me2o)(ome)(h2o)(me2co)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(Me2O)(OMe)(H2O)(Me2CO)
C10H8N2O4Pd       
        Pd(II)O4 (EWOSUE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)O4 (EWOSUE) (Geo)
C10H8N2O4Pd       
        Pd(II)O4 (EWOSUE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)O4 (EWOSUE)
C12H10N4O4Pd      
        Pd(II)N4 (BZQXPD01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N4 (BZQXPD01) (Geo)
C12H10N4O4Pd      
        Pd(II)N4 (BZQXPD01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)N4 (BZQXPD01)
C4H9N8O4Pd        
        Pd(II)N4 (BETWEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N4 (BETWEC) (Geo)
C4H9N8O4Pd        
        Pd(II)N4 (BETWEC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)N4 (BETWEC)
C4O8Pd            
        Pd(II)(Ox)2(2-) (FOVMUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)(Ox)2(2-) (FOVMUY) (Geo)
C4O8Pd            
        Pd(II)(Ox)2(2-) (FOVMUY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -359.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(Ox)2(2-) (FOVMUY)
C10H12N2O8Pd      
        palladium edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -322.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium EDTA
C10H12N2O8Pd      
        palladium edtar
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium EDTA (Geo)
FPd               
        pdfr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 277 (1994); ibid 86, 219 (1993).
Pd-F (doublet sigma(+)) (Geo)
HFPd              
        pdhfr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 277 (1994); ibid 86, 219 (1993).
Palladium fluoride hydride (Geo)
CH3FPd            
        methyl palladium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl palladium fluoride
CH3FPd            
        pd(ch3)fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl palladium fluoride (Geo)
F2Pd              
        palladium(ii) difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) difluoride
F4Pd              
        palladium(ii) tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -156.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetrafluoride
H12Si2P2Pd        
        pd(ph3)2(sih3)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Pd(PH3)2(SiH3)2 (Geo)
C19H22N3PS2Pd     
        pdpnnsr
REF: <B> REF: </B> D. W. Meek, et. al., J. Am. Chem. Soc., 92, 5351 (1970).
(Ph)2P(CH2)3N(Me)2 - Pd(II) - (SCN)(NCS) (Geo)
C6H6N6OS3Pd       
        Pd(II)S3N (CAXQUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)S3N (CAXQUN) (Geo)
C4H6N4S4Pd        
        Pd(II)S4 (LESSIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)S4 (LESSIL) (Geo)
C4H6N4S4Pd        
        Pd(II)S4 (LESSIL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)S4 (LESSIL)
C10H20N4S4Pd      
        Pd(II)S2N2 (BEWKAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)S2N2 (BEWKAP) (Geo)
C10H20N4S4Pd      
        Pd(II)S2N2 (BEWKAP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   73.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)S2N2 (BEWKAP)
C4H8N6S4Pd        
        Pd(II)S4 (DTHBPD10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)S4 (DTHBPD10) (Geo)
C4H8N6S4Pd        
        Pd(II)S4 (DTHBPD10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)S4 (DTHBPD10)
C14H24N2O4S4Pd    
        Pd(II)S4 (FECTUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)S4 (FECTUC) (Geo)
ClPd              
        pdclr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 441 (1994).
Pd-Cl (doublet sigma(+)) (Geo)
HClPd             
        pdhclr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 277 (1994); ibid 86, 219 (1993).
Palladium chloride hydride (Geo)
CH3ClPd           
        methyl palladium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl palladium chloride
CH3ClPd           
        pd(ch3)clr
REF: <B> REF: </B> P. E. M. Siegbahn, Theo. Chim. Acta, 87, 277 (1994); ibid 86, 219 (1993).
Methyl palladium chloride (Geo)
Cl2Pd             
        palladium(ii) dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) dichloride
C8H12Cl2Pd        
        Pd(II)Cl2C4 (CYOCPD02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)Cl2C4 (CYOCPD02) (Geo)
C8H12Cl2Pd        
        Pd(II)Cl2C4 (CYOCPD02)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)Cl2C4 (CYOCPD02)
C4H6N2Cl2Pd       
        Pd(II)N2Cl2 (FEQCOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N2Cl2 (FEQCOT) (Geo)
C4H6N2Cl2Pd       
        Pd(II)N2Cl2 (FEQCOT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)N2Cl2 (FEQCOT)
C4H6N2Cl2Pd       
        pdcl2(mecn)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>   11.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PdCl2(MeCN)2
C4H6N2Cl2Pd       
        pdcl2(mecn)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PdCl2(MeCN)2 (Geo)
C4H12N2Cl2Pd      
        Pd(II)N2Cl2 (AMBUPD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N2Cl2 (AMBUPD) (Geo)
C4H12N2Cl2Pd      
        Pd(II)N2Cl2 (AMBUPD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)N2Cl2 (AMBUPD)
C4H12N2Cl2Pd      
        Pd(II)N2Cl2 (COGYEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)N2Cl2 (COGYEC) (Geo)
C16H24N4Cl2Pd     
        Pd(II)Cl2N2 (BUQRUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)Cl2N2 (BUQRUA) (Geo)
C11H10N2O2Cl2Pd   
        Pd(II)C2Cl2 (BATTIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)C2Cl2 (BATTIZ) (Geo)
C11H10N2O2Cl2Pd   
        Pd(II)C2Cl2 (BATTIZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)C2Cl2 (BATTIZ)
H6P2Cl2Pd         
        cis-pd(ph3)2cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Pd(PH3)2Cl2 (Geo)
H6P2Cl2Pd         
        trans-pd(ph3)2cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Pd(PH3)2Cl2 (Geo)
C36H30P2Cl2Pd     
        cis-pd(pph3)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  122.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
cis-Pd(PPh3)2Cl2
C8H20S2Cl2Pd      
        trans-pd(cl)2(set2)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Pd(Cl)2(SEt2)2
C8H20S2Cl2Pd      
        trans-pd(cl)2(set2)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Pd(Cl)2(SEt2)2 (Geo)
COCl3Pd           
        Pd(II)(CO)Cl3(-) (KATPEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)(CO)Cl3(-) (KATPEA) (Geo)
COCl3Pd           
        Pd(II)(CO)Cl3(-) (KATPEA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -151.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(CO)Cl3(-) (KATPEA)
Cl4Pd             
        palladium(ii) tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -106.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -2.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetrachloride
Cl4Pd             
        Pd(II)Cl4(2-) (AVUKOR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)Cl4(2-) (AVUKOR) (Geo)
Cl4Pd             
        Pd(II)Cl4(2-) (AVUKOR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)Cl4(2-) (AVUKOR)
Cl4Pd             
        pdcl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetrachloride (Geo)
C10H8N2Cl4Pd      
        Pd(IV)N2Cl4 (BOKHAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(IV)N2Cl4 (BOKHAK) (Geo)
C10H8N2Cl4Pd      
        Pd(IV)N2Cl4 (BOKHAK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(IV)N2Cl4 (BOKHAK)
Cl6Pd             
        Pd(IV)Cl6(2-) (JIZLOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(IV)Cl6(2-) (JIZLOT) (Geo)
Cl6Pd             
        Pd(IV)Cl6(2-) (JIZLOT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -149.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(IV)Cl6(2-) (JIZLOT)
Br2Pd             
        palladium(ii) dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) dibromide
Br2Pd             
        pdbr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) dibromide (Geo)
C10H9N3Br2Pd      
        Pd(II)Br2N2 (MACGON)
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)Br2N2 (MACGON) (Geo)
C9H12N4Br2Pd      
        PdC2Br2 (AMIPER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
PdC2Br2 (AMIPER) (Geo)
C9H12N4Br2Pd      
        PdC2Br2 (AMIPER)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PdC2Br2 (AMIPER)
COBr3Pd           
        Pd(II)(CO)Br3(-) (KATPIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)(CO)Br3(-) (KATPIE) (Geo)
COBr3Pd           
        Pd(II)(CO)Br3(-) (KATPIE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)(CO)Br3(-) (KATPIE)
Br4Pd             
        pdbr4_ani_r
REF: <B> REF: </B> D. S. Martin, Acta Cryst., B31, 1340 (1975).
Palladium tetrabromide (Geo)
Br4Pd             
        palladium(ii) tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -2.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetrabromide
Br4Pd             
        Pd(II)Br4(2-) (FETHOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)Br4(2-) (FETHOB) (Geo)
Br4Pd             
        Pd(II)Br4(2-) (FETHOB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -98.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd(II)Br4(2-) (FETHOB)
Br4Pd             
        pd(ii)br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetrabromide (Geo)
C12H10O2Pd2       
        pd2(cp)2(co)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd2(Cp)2(CO)2
C12H10O2Pd2       
        pd2(cp)2(co)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pd2(Cp)2(CO)2 (Geo)
C6H10Cl2Pd2       
        pi-allyl palladium chloride dimer r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
pi-Allyl palladium chloride dimer (Geo)
C6H10Cl2Pd2       
        pi-allyl palladium chloride dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
pi-Allyl palladium chloride dimer
Ag                
        silver, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  242.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Silver, cation
Ag                
        silver, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silver, atom
HAg               
        agh_catr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
AgH, cation (Geo)
Ag                
        silver, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silver, anion
HAg               
        aghr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
AgH (Geo)
HAg               
        silver hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Silver hydride
C6H12Ag           
        Ag(i)C6_(AMIXEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(i)C6 (AMIXEZ) (Geo)
C16H24Ag          
        Ag(i)-pi-C_(OCDAGB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(i)-pi-C (OCDAGB) (Geo)
CNAg              
        agcnr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Silver cyanide (Geo)
CNAg              
        silver cyanide
REF: <B>Dipole:</B>    7.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Silver cyanide
C2N2Ag            
        Ag(I)(CN)2(-) (GOKZOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)(CN)2(-) (GOKZOV) (Geo)
C2N2Ag            
        Silver(I) dicyanide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) dicyanide, anion
C3H8N3Ag          
        Ag(I)CN2_(FILSEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)CN2 (FILSEZ) (Geo)
C3H8N3Ag          
        Ag(I)N2C (FILSEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)N2C (FILSEZ) (Geo)
H12N4Ag           
        ag(i)(nh3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  109.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ag(I)(NH3)4
H12N4Ag           
        ag(i)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ag(I)(NH3)4 (Geo)
C4H8N4Ag          
        Bis(cyanido)(ethane-1,2-diamine-N,N')silver(ii)_(SILKEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bis(cyanido)(ethane-1,2-diamine-N,N')silver(ii) (SILKEE) (Geo)
HOAg              
        silver(i) hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) hydroxide
C2N2O2Ag          
        ag(nco)2_ani_r
REF: <B> REF: </B> "Comprehensive Coordination Chemistry", ed. W. Wilkinson, Pergamon Press, 1987, v5, 775-860.
Ag(NCO)2, anion (Geo)
H12O6Ag           
        ag(i)(h2o)6 d10r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ag(I)(H2O)6 d10 (Geo)
C10H8N4O6Ag       
        Dinitrato-(2,2'-bipyridyl)_silver(ii)_(NDPYAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dinitrato-(2,2'-bipyridyl)_silver(ii) (NDPYAG) (Geo)
C14H6N2O8Ag       
        Ag(ii)N2O2_(AGPYDC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(ii)N2O2 (AGPYDC10) (Geo)
C14H8N2O8Ag       
        Ag(I)N2O4_(PYRCAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(Pyridine-2,6-dicarboxylato-N,O,O')-silver(ii) (Geo)
FAg               
        agfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) fluoride (Geo)
FAg               
        silver fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Silver fluoride
FAg               
        silver(i) fluoride
REF: <B>Dipole:</B>    5.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) fluoride
C12H8N2O2F3Ag     
        Ag(I)N2O_(MAYBAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(2,2'-Bipyridine-N,N')-(trifluoroacetato-O)-silver(i) (Geo)
C5H3NF7Ag         
        Ag(I)CN (DUJXEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)CN (DUJXEL) (Geo)
AlAg              
        agalr
REF: <B> REF: </B> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Silver aluminide (Geo)
C8H10O2F6PAg      
        Ag(I)PO2_(LEFWEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY) (Geo)
H6P2Ag            
        ag_cat_(ph3)2_r
REF: <B> REF: </B> G. A. Bowmaker, H. Schmidtbauere, S. Kruger, and N. Rosch, Inorg. Chem., 36, 1754 (1997).
Ag(+).2(PH3) (Geo)
C6H18P2Ag         
        Ag(i)P2_(MOPCAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(i)P2(+) (MOPCAV) (Geo)
C2H10N2O6P2Ag     
        Ag(i)O2_(AFIWUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(i)O2 (AFIWUI) (Geo)
C11H19O2F6P2Ag    
        (Hexafluoroacetylacetonato)-bis(trimethylphosphine)-silver_(LEFWIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(Hexafluoroacetylacetonato)-bis(trimethylphosphine)-silver_(LEFWIC) (Geo)
SAg               
        agsr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Silver S (Geo)
HSAg              
        agshr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) hydrogen sulfide (Geo)
HSAg              
        silver(i) hydrogen sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) hydrogen sulfide
C2H12N8S2Ag       
        Ag(I)N2S2(+) (TCBZAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)N2S2(+) (TCBZAG) (Geo)
C8H16O2S2Ag       
        bis(1,4-oxathian)-silver(i) (CIJBIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(1,4-oxathian)-silver(i) (CIJBIG) (+) (Geo)
C12H18N6S3Ag      
        Ag(I)S3(+) (ZUVVIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)S3(+) (ZUVVIV) (Geo)
ClAg              
        agclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) chloride (Geo)
ClAg              
        silver chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
Silver chloride
ClAg              
        silver(i) chloride
REF: <B>Dipole:</B>    6.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) chloride
CH3ClAg           
        methyl silver(i) chlorider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl silver(I) chloride (Geo)
C7H6O3ClAg        
        Ag(I)O2_(RACZIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Aqua-(4-chlorobenzoato-O)-silver(i) (Geo)
C6H14N2SClAg      
        Ag(I)N2SCl_(VUHCAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Chloro-(1-thia-4,7-diazacyclononane-S,N,N')-silver(i) (Geo)
C8H16O6S2ClAg     
        Ag(I)S2O (CIJBIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)S2O (CIJBIG) (Geo)
C8H16O6S2ClAg     
        Ag(I)SSO_(CIJBIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)SSO (CIJBIG) (Geo)
C6H12S3ClAg       
        Ag(I)S3Cl_(JAVWIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)S3Cl (JAVWIM) (Geo)
C6H18N6S3ClAg     
        Ag(I)S3Cl (CMURAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(I)S3Cl (CMURAG) (Geo)
BrAg              
        agbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) bromide (Geo)
BrAg              
        silver(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).
REF: <B>Dipole:</B>    5.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver bromide
Br2Ag             
        Ag(I)Br2(-)_(BTCMAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dibromoargentate(i) (Geo)
Ag2               
        ag2r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Ag2 (Geo)
Ag2               
        silver, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   98.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silver, dimer
C2H4N6O4Ag2       
        bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB) (Geo)
C6H12O6Ag2        
        Ag(i)O3(++)_(CADXOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ag(i)O3(++) (CADXOU) (Geo)
C4O4F6Ag2         
        Ag(I)O2_(AGTFAC01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01) (Geo)
Cd                
        cadmium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Cadmium, cation
Cd                
        cadmium 1p(u) 5s(1)5p(1)
REF: For electronic state 1,1,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  124.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cadmium 1P(u) 5s(1)5p(1)
Cd                
        cadmium 3p(u) 5s(1)5p(1)
REF: For electronic state 1,3,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   89.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cadmium 3P(u) 5s(1)5p(1)
Cd                
        cadmium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Cadmium, atom
CH3Cd             
        methyl cadmium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Methyl cadmium
C2H6Cd            
        dimethyl cadmium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  223.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dimethyl cadmium, cation
C2H6Cd            
        cdme2r
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Dimethylcadmium (Geo)
C2H6Cd            
        dimethyl cadmium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Dimethyl cadmium
C4H10Cd           
        diethyl cadmium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diethyl cadmium
C8H22N2Cd         
        cd(ii)n2c2 (lajmoy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)N2C2 (LAJMOY) (Geo)
C8H22N2Cd         
        cd(ii)n2c2 (lajmoy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)N2C2 (LAJMOY)
C3N3Cd            
        cd(ii)(cn)3(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(CN)3(-)
C3N3Cd            
        cd(ii)(cn)3(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(CN)3(-) (Geo)
C4N4Cd            
        cd(ii)(cn)4(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  118.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(CN)4(=)
C4N4Cd            
        cd(ii)(cn)4(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(CN)4(=) (Geo)
H18N6Cd           
        cd(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  243.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(NH3)6
H18N6Cd           
        cd(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(NH3)6 (Geo)
C6H24N6Cd         
        cd(ii)(en)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  271.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(en)3
C6H24N6Cd         
        cd(ii)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(en)3 (Geo)
C6H24N6Cd         
        cd(ii)n6(2+) (encdss) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)N6(2+) (ENCDSS) (Geo)
C6H24N6Cd         
        cd(ii)n6(2+) (encdss)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  271.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)N6(2+) (ENCDSS)
H2O2Cd            
        cd(ii)(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(OH)2
H2O2Cd            
        cd(ii)(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(OH)2 (Geo)
H12O6Cd           
        cd(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(H2O)6
H12O6Cd           
        cd(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(H2O)6 (Geo)
C6H16N2O6Cd       
        cd(ii)o4n2 (bunvub10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)O4N2 (BUNVUB10) (Geo)
C6H16N2O6Cd       
        cd(ii)o4n2 (bunvub10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -308.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)O4N2 (BUNVUB10)
C10H12N2O8Cd      
        cd(ii)(edta)(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -386.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(EDTA)(=)
C10H12N2O8Cd      
        cd(ii)(edta)(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)(EDTA)(=) (Geo)
CH3FCd            
        ch3-cd-fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cadmium fluoride (Geo)
CH3FCd            
        methyl cadmium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cadmium fluoride
F2Cd              
        cadmium difluoride
REF: <B>I.P.:</B>   13.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cadmium difluoride
F2Cd              
        cdf2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cadmium difluoride (Geo)
F4Cd              
        cd(ii)f4(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -243.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)F4(=)
F4Cd              
        cd(ii)f4(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)F4(=) (Geo)
C12H36N2Si4Cd     
        cd[n(sime3)2]2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -187.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cd[N(SiMe3)2]2
C2H6S2Cd          
        cd(ch3s)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(CH3S)2
C2H6S2Cd          
        cd(ch3s)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(CH3S)2 (Geo)
C6H16N6S2Cd       
        cd(ii)n6 (cdenic) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)N6 (CDENIC) (Geo)
C6H16N6S2Cd       
        cd(ii)n6 (cdenic)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)N6 (CDENIC)
C3H9S3Cd          
        [cd(ch3s)3](-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Cd(CH3S)3](-)
C3H9S3Cd          
        [cd(ch3s)3](-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Cd(CH3S)3](-) (Geo)
C4N4S4Cd          
        cdn4c4s4r
REF: <B> REF: </B> K. Ozutsumi, T. Takamuka, S. Ishiguko, H. Ohtaki, Bull. Chem. Soc. Japan, 62, 1875 (1989).
Cd(NCS)3(SCN) (=) (Geo)
CH3ClCd           
        ch3-cd-clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cadmium chloride (Geo)
CH3ClCd           
        methyl cadmium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cadmium chloride
Cl2Cd             
        cadmium dichloride
REF: <B>I.P.:</B>   11.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cadmium dichloride
Cl2Cd             
        cdcl2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cadmium dichloride (Geo)
C10H10N2Cl2Cd     
        cd(ii)n2cl2 (cdpycl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)N2Cl2 (CDPYCL) (Geo)
C10H10N2Cl2Cd     
        cd(ii)n2cl2 (cdpycl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)N2Cl2 (CDPYCL)
C2H8N4S2Cl2Cd     
        cd(ii)s2cl2 (cturcd) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)S2Cl2 (CTURCD) (Geo)
C2H8N4S2Cl2Cd     
        cd(ii)s2cl2 (cturcd)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)S2Cl2 (CTURCD)
C2H12N8S2Cl2Cd    
        cd(ii)s2n2cl2 (tchzcd) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)S2N2Cl2 (TCHZCD) (Geo)
C2H12N8S2Cl2Cd    
        cd(ii)s2n2cl2 (tchzcd)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)S2N2Cl2 (TCHZCD)
Cl4Cd             
        cd(ii)cl4(2-) (qnlcdc10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)Cl4(2-) (QNLCDC10) (Geo)
Cl4Cd             
        cd(ii)cl4(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -179.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Cl4(=)
Cl4Cd             
        cd(ii)cl4(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Cl4(=) (Geo)
H10O5BrCd         
        cd(ii)br.5(h2o)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -161.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Br.5(H2O)
H10O5BrCd         
        cd(ii)br.5(h2o)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Br.5(H2O) (Geo)
Br2Cd             
        cadmium dibromide
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cadmium dibromide
Br2Cd             
        cdbr2r
REF: <B> REF: </B> V. M. Petrov, A. N. Utkin, G. V. Girichev, A. A. Ivanov, Zh. Strukt. Khim., 26, 52 (1985).
Cadmium dibromide (Geo)
C2H8N4S2Br2Cd     
        cd(ii)s2br2 (peksut) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)S2Br2 (PEKSUT) (Geo)
C2H8N4S2Br2Cd     
        cd(ii)s2br2 (peksut)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)S2Br2 (PEKSUT)
Br4Cd             
        cd(ii)br4(2-) (mamcdb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)Br4(2-) (MAMCDB) (Geo)
Br4Cd             
        cd(ii)br4(2-) (mamcdb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Br4(2-) (MAMCDB)
Br4Cd             
        cd(ii)br4(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Br4(=)
Br4Cd             
        cd(ii)br4(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)Br4(=) (Geo)
C7N7Cd2           
        [cd(ii)2(cn)7](3-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  244.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Cd(II)2(CN)7](3-)
C7N7Cd2           
        [cd(ii)2(cn)7](3-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Cd(II)2(CN)7](3-) (Geo)
In                
        indium (+++)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> 1272.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium (+++)
In                
        indium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  624.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium, dication
In                
        indium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  187.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium, cation
In                
        indium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Indium, atom
HIn               
        indium hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Indium hydride
HIn               
        inhr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Indium hydride (Geo)
C2H6In            
        in(iii)c2(+) (dminbr) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C2(+) (DMINBR) (Geo)
C2H6In            
        in(iii)c2(+) (dminbr)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  183.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C2(+) (DMINBR)
C3H9In            
        in(iii)c3 (trmein) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C3 (TRMEIN) (Geo)
C3H9In            
        in(iii)c3 (trmein)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C3 (TRMEIN)
C3H9In            
        inme3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl indium (Geo)
C3H9In            
        trimethyl indium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethyl indium
C4H12In           
        in(iii)c4(-) (cmeind) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C4(-) (CMEIND) (Geo)
C4H12In           
        in(iii)c4(-) (cmeind)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C4(-) (CMEIND)
H18N6In           
        in(iii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  557.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(NH3)6
H18N6In           
        in(iii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(NH3)6 (Geo)
OIn               
        indium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium oxide
HOIn              
        indium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium hydroxide
H3O3In            
        in(oh)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium tri-hydroxide
H3O3In            
        in(oh)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium tri-hydroxide (Geo)
H12O6In           
        in(iii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  382.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(H2O)6
H12O6In           
        in(iii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(H2O)6 (Geo)
C15H21O6In        
        in(iii)o6 (acacin) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)O6 (ACACIN) (Geo)
C15H21O6In        
        in(iii)o6 (acacin)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -309.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)O6 (ACACIN)
C18H12O6In        
        in(iii)(pc)3(3-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(pc)3(3-)
C18H12O6In        
        in(iii)(pc)3(3-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(pc)3(3-) (Geo)
C16H17N2O6In      
        in(iii)n2o6 (bpacin) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)N2O6 (BPACIN) (Geo)
C16H17N2O6In      
        in(iii)n2o6 (bpacin)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -285.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)N2O6 (BPACIN)
C10H12N2O8In      
        indium(iii)(edta)(-) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium(III)(EDTA) (Geo)
C10H12N2O8In      
        indium(iii)(edta)(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -421.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium(III)(EDTA)
C6O12In           
        in(iii)(ox)3(3-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -532.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(Ox)3(3-)
C6O12In           
        in(iii)(ox)3(3-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)(Ox)3(3-) (Geo)
FIn               
        indium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Indium fluoride
FIn               
        infr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Indium fluoride (Geo)
C2H6F2In          
        in(iii)f2c2(-) (cuprio) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)F2C2(-) (CUPRIO) (Geo)
C2H6F2In          
        in(iii)f2c2(-) (cuprio)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -183.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)F2C2(-) (CUPRIO)
F3In              
        indium trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -177.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trifluoride
F3In              
        inf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trifluoride (Geo)
F6In              
        in(iii)f6(3-) (lorcie) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)F6(3-) (LORCIE) (Geo)
F6In              
        in(iii)f6(3-) (lorcie)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)F6(3-) (LORCIE)
C6H18PIn          
        In(III)C3P (FOBFAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C3P (FOBFAE) (Geo)
SIn               
        indium(ii) sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium(II) sulfide
CH3F2SIn          
        inf2(ch3s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InF2(CH3S)
CH3F2SIn          
        inf2(ch3s)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InF2(CH3S) (Geo)
C2H6F2SIn         
        inf2(me2s)(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InF2(Me2S)(+)
C2H6F2SIn         
        inf2(me2s)(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InF2(Me2S)(+) (Geo)
ClIn              
        indium chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  202.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium chloride, cation
ClIn              
        inclr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Indium chloride (Geo)
ClIn              
        indium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Indium chloride
C10H22N2S2ClIn    
        in(iii)s2n2cl (tupbah) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)S2N2Cl (TUPBAH) (Geo)
C10H22N2S2ClIn    
        in(iii)s2n2cl (tupbah)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)S2N2Cl (TUPBAH)
C2H6Cl2In         
        in(iii)c2cl2(-) (aqifel) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C2Cl2(-) (AQIFEL) (Geo)
C2H6Cl2In         
        in(iii)c2cl2(-) (aqifel)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C2Cl2(-) (AQIFEL)
C17H15N2O2Cl2In   
        in(iii)cl2o2n2 (cakcas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)Cl2O2N2 (CAKCAS) (Geo)
C17H15N2O2Cl2In   
        in(iii)cl2o2n2 (cakcas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)Cl2O2N2 (CAKCAS)
Cl3In             
        incl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trichloride (Geo)
Cl3In             
        indium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium trichloride
H4O2Cl3In         
        in(iii)o2cl3 (vukkob) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)O2Cl3 (VUKKOB) (Geo)
Cl6In             
        in(iii)cl6(3-) (fuvcaa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)Cl6(3-) (FUVCAA) (Geo)
Cl6In             
        in(iii)cl6(3-) (fuvcaa)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -149.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)Cl6(3-) (FUVCAA)
H6GaIn            
        inh3-gah3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InH3-GaH3, complex (Geo)
SeIn              
        indium selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Indium selenide
SeIn              
        inser
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium selenide, complex (Geo)
BrIn              
        inbrr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Indium bromide (Geo)
BrIn              
        indium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Indium bromide
C2H6Br2In         
        in(iii)c2br2(-) (masmbi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C2Br2(-) (MASMBI) (Geo)
C2H6Br2In         
        in(iii)c2br2(-) (masmbi)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C2Br2(-) (MASMBI)
Br3In             
        inbr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium tribromide (Geo)
Br3In             
        indium tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Indium tribromide
C6H14N2SBr3In     
        in(iii)cbr3 (petnux) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)CBr3 (PETNUX) (Geo)
C6H14N2SBr3In     
        in(iii)cbr3 (petnux)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)CBr3 (PETNUX)
ClBr3In           
        in(((i)clbr3(-) (bupnab) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(((I)ClBr3(-) (BUPNAB) (Geo)
ClBr3In           
        in(((i)clbr3(-) (bupnab)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(((I)ClBr3(-) (BUPNAB)
In2               
        indium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   91.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium, dimer
C8H24N2In2        
        in(iii)c2n2 (amdmin) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)C2N2 (AMDMIN) (Geo)
C8H24N2In2        
        in(iii)c2n2 (amdmin)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)C2N2 (AMDMIN)
OIn2              
        in2or
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Indium(I) oxide (Geo)
F6In2             
        in2f6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -399.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trifluoride, dimer
F6In2             
        in2f6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trifluoride, dimer (Geo)
SIn2              
        indium(i) sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium(I) sulfide
Cl3In2            
        diindium trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Diindium trichloride
Cl6In2            
        in2cl6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -203.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trichloride, dimer
Cl6In2            
        in2cl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium trichloride, dimer (Geo)
SeIn2             
        in2ser
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Indium(I) selenide (Geo)
Br6In2            
        in2br6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium tribromide, dimer
Br6In2            
        in2br6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium tribromide, dimer (Geo)
Sn                
        tin, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  241.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Tin, cation
Sn                
        tin, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Tin, atom
HSn               
        tin hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin hydride
H4Sn              
        snh4r
REF: <B> REF: </B> G. R. Wilkinson, M. K. Wilson, J. Chem. Phys., 25, 784 (1956).
Tin tetrahydride (stannane) (Geo)
H4Sn              
        tin tetrahydride (stannane)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. E. Saalfeld, H. Svec, J. Inorg. Chem., 2, 46 (1963).
Tin tetrahydride (stannane)
CH6Sn             
        snmeh3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Methyltin trihydride (Geo)
C2H8Sn            
        dimethylstannane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Gupta, B. Majee, J. Organomet. Chem., 33, 169 (1971).
Dimethylstannane
C2H8Sn            
        snme2h2r
REF: <B> REF: </B> B. Beagley, K. McAloon, J. M. Freeman, Acta Crystallogr., Sect. B, B30, 444 (1974).
Dimethyltin dihydride (Geo)
C3H10Sn           
        snme3hr
REF: <B> REF: </B> H. C. Clark, S. G. Furnival, J. T. Kwon, Can. J. Chem., 41, 2889 (1963).
Trimethyltin hydride (Geo)
C3H10Sn           
        trimethyltin hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Gupta, B. Majee, J. Organomet. Chem., 33, 169 (1971).
Trimethyltin hydride
C4H12Sn           
        diethyltin dihydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Diethyltin dihydride
C4H12Sn           
        snme4r
REF: <B> REF: </B> H. Fujii, M. Kimura, Bull. Chem. Soc. Japan, 44, 2643 (1970)
Tetramethyltin (Geo)
C4H12Sn           
        tetramethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetramethyltin
C5H14Sn           
        ethyltrimethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Ethyltrimethyltin
C6H16Sn           
        propyltrimethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Propyltrimethyltin
C7H18Sn           
        t-butyltrimethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
t-Butyltrimethyltin
C8H20Sn           
        tetraethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tetraethyltin
C9H14Sn           
        phenyltrimethylstannane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. H. Wang, K. M. Hui, J. Organomet. Chem. 6, 504 (1966)
Phenyltrimethylstannane
C24H20Sn          
        tetraphenyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  114.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tetraphenyltin
C26H20Sn          
        triphenyl phenylethynyl tin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  176.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Triphenyl phenylethynyl tin
C5H15NSn          
        dimethylaminetrimethyltin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
Dimethylaminetrimethyltin
C10H25NSn         
        sn(et)3(net2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -37.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Sn(Et)3(NEt2)
C12H20N4Sn        
        sn(iv)n4c (wayyok) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)N4C (WAYYOK) (Geo)
C12H20N4Sn        
        sn(iv)n4c (wayyok)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   74.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)N4C (WAYYOK)
C22H22N4Sn        
        sn(ii)n4 (vurfuj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(II)N4 (VURFUJ) (Geo)
C22H22N4Sn        
        sn(ii)n4 (vurfuj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  115.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(II)N4 (VURFUJ)
C6H24N6Sn         
        sn(iv)(en)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  995.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(En)3
C6H24N6Sn         
        sn(iv)(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(En)3 (Geo)
OSn               
        snor
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Tin oxide (Geo)
OSn               
        tin oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Tin oxide
C4H12O4Sn         
        tin tetramethoxide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tin tetramethoxide (Geo)
C4H12O4Sn         
        tin tetramethoxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -162.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tin tetramethoxide
C12H20O4Sn        
        sn(iv)o4c2 (acdmsn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)O4C2 (ACDMSN) (Geo)
C12H20O4Sn        
        sn(iv)o4c2 (acdmsn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)O4C2 (ACDMSN)
H9O6Sn            
        sn(iv)(h2o)3.(oh)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)3(OH)3
H9O6Sn            
        sn(iv)(h2o)3.(oh)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)3(OH)3 (Geo)
H10O6Sn           
        sn(iv)(h2o)4(oh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)4(OH)2
H10O6Sn           
        sn(iv)(h2o)4(oh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)4(OH)2 (Geo)
H12O6Sn           
        Sn(IV)(H2O)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  907.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)6
H12O6Sn           
        Sn(IV)(H2O)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)(H2O)6 (Geo)
C8H12O8Sn         
        sn(iv)o8 (acetsn01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)O8 (ACETSN01) (Geo)
C8H12O8Sn         
        sn(iv)o8 (acetsn01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -424.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)O8 (ACETSN01)
FSn               
        tin fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin fluoride
C10H26N4FSn       
        sn(iv)n4cf(+) (rocvag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)N4CF(+) (ROCVAG) (Geo)
C10H26N4FSn       
        sn(iv)n4cf(+) (rocvag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)N4CF(+) (ROCVAG)
F2Sn              
        tin difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
REF: <B>I.P.:</B>    8.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tin difluoride
C2H6F2Sn          
        dimethyltin difluoride r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin difluoride (Geo)
C2H6F2Sn          
        dimethyltin difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin difluoride
F4Sn              
        snf4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tetrafluorostannane (Geo)
F4Sn              
        tin tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -243.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tetrafluorostannane
F6Sn              
        sn(iv)f6(2-) (jozxif) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)F6(2-) (JOZXIF) (Geo)
F6Sn              
        sn(iv)f6(2-) (jozxif)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -436.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)F6(2-) (JOZXIF)
SSn               
        snsr
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Tin sulfide (Geo)
SSn               
        tin sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tin sulfide
C4H12SSn          
        sn(ch3s)(me3)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(CH3S)(Me3)
C4H12SSn          
        sn(ch3s)(me3)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(CH3S)(Me3) (Geo)
C6H12O2S4Sn       
        sn(iv)s2c2 (acelid) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)S2C2 (ACELID) (Geo)
C6H12O2S4Sn       
        sn(iv)s2c2 (acelid)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)S2C2 (ACELID)
ClSn              
        tin chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin chloride
H3ClSn            
        snh3clr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Tin chloride trihydride (Geo)
C3H9ClSn          
        trimethyltin chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. V. van den Berghe, G. P. van den Kelen, J. Organomet. Chem., 6, 515 (1966).
REF: <B>I.P.:</B>    9.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. Flamini, E. Semprini, F. Stefani, S. Sorriso, G. Cardaci, J. Chem. Soc., Dalton Trans., 731 (1976).
Trimethyltin chloride
C6H15ClSn         
        triethyltin chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Triethyltin chloride
C14H12S4ClSn      
        sn(iv)s4cl(-) (bthsna10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)S4Cl(-) (BTHSNA10) (Geo)
C14H12S4ClSn      
        sn(iv)s4cl(-) (bthsna10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)S4Cl(-) (BTHSNA10)
Cl2Sn             
        sncl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Tin dichloride (Geo)
Cl2Sn             
        tin dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin dichloride
C2H6Cl2Sn         
        dimethyltin dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -71.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. A. Nash, H. A. Skinner, W. F. Stack, Trans. Faraday Soc., 61, 640 (1965).
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Gupta, B. Majee, J. Organomet. Chem., 33, 169 (1971).
Dimethyltin dichloride
C2H6Cl2Sn         
        snme2cl2r
REF: <B> REF: </B> B. Beagley, K. McAloon, J. M. Freeman, Acta Crystallogr., Sect. B, B30, 444 (1974).
Dimethyltin dichloride (Geo)
C3H9Cl2Sn         
        sn(iv)cl2c3(-) (bepfil) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)Cl2C3(-) (BEPFIL) (Geo)
C3H9Cl2Sn         
        sn(iv)cl2c3(-) (bepfil)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)Cl2C3(-) (BEPFIL)
C22H22N4Cl2Sn     
        sn(iv)n4cl2 (wattiu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)N4Cl2 (WATTIU) (Geo)
C22H22N4Cl2Sn     
        sn(iv)n4cl2 (wattiu)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)N4Cl2 (WATTIU)
C12H12OCl2Sn      
        sn(iv)c2cl2o (adidum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)C2Cl2O (ADIDUM) (Geo)
C12H12OCl2Sn      
        sn(iv)c2cl2o (adidum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)C2Cl2O (ADIDUM)
C8H14O4Cl2Sn      
        sn(iv)o2c2cl2 (bcmesn) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)O2C2Cl2 (BCMESN) (Geo)
C8H14O4Cl2Sn      
        sn(iv)o2c2cl2 (bcmesn)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -255.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)O2C2Cl2 (BCMESN)
C10H14O4Cl2Sn     
        sn(iv)o4cl2 (acclti) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)O4Cl2 (ACCLTI) (Geo)
C10H14O4Cl2Sn     
        sn(iv)o4cl2 (acclti)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -258.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)O4Cl2 (ACCLTI)
CH4N2SCl2Sn       
        sn(ii)scl2 (capwev) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(II)SCl2 (CAPWEV) (Geo)
CH4N2SCl2Sn       
        sn(ii)scl2 (capwev)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -64.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(II)SCl2 (CAPWEV)
C6H10O2S4Cl2Sn    
        sn(iv)s4cl2 (cihdec) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)S4Cl2 (CIHDEC) (Geo)
C6H10O2S4Cl2Sn    
        sn(iv)s4cl2 (cihdec)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)S4Cl2 (CIHDEC)
Cl3Sn             
        sn(ii)cl3(-) (bitxux) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(II)Cl3(-) (BITXUX) (Geo)
Cl3Sn             
        sn(ii)cl3(-) (bitxux)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(II)Cl3(-) (BITXUX)
CH3Cl3Sn          
        methyltin trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Methyltin trichloride
C2H5Cl3Sn         
        ethyltin trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Ethyltin trichloride
Cl4Sn             
        sncl4r
REF: <B> REF: </B> H. Fujii, M. Kimura, Bull. Chem. Soc. Japan, 43, 1933 (1970)
Tin tetrachloride (Geo)
Cl4Sn             
        tin tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> P. J. Bassett, D. R. Lloyd, J. Chem. Soc. A, 641 (1971).
Tin tetrachloride
C12H10Cl4Sn       
        sn(iv)cl4c2(2-) (arawar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)Cl4C2(2-) (ARAWAR) (Geo)
C12H10Cl4Sn       
        sn(iv)cl4c2(2-) (arawar)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)Cl4C2(2-) (ARAWAR)
H4O2Cl4Sn         
        sn(iv)o2cl4 (cimwie) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)O2Cl4 (CIMWIE) (Geo)
H4O2Cl4Sn         
        sn(iv)o2cl4 (cimwie)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -229.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)O2Cl4 (CIMWIE)
Cl6Sn             
        sn(iv)cl6(2-) (amclsn10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)Cl6(2-) (AMCLSN10) (Geo)
Cl6Sn             
        sn(iv)cl6(2-) (amclsn10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -241.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)Cl6(2-) (AMCLSN10)
H6GeSn            
        geh3-snh3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeH3-SnH3 (Geo)
C6H18GeSn         
        geme3-snme3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
GeMe3-SnMe3
SeSn              
        snser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Tin selenide (Geo)
SeSn              
        tin selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tin selenide
BrSn              
        tin bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin bromide
H3BrSn            
        snh3brr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Tin bromide trihydride (Geo)
C3H9BrSn          
        snme3brr
REF: <B> REF: </B> H. A. Skinner, L. E. Sutton, Trans. Farad. Soc., 44, 164 (1944).
Trimethyltin bromide (Geo)
C3H9BrSn          
        trimethyltin bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> H. A. Skinner, Adv. Organomet. Chem., 2, 49 (1964).
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. V. van den Berghe, G. P. van den Kelen, J. Organomet. Chem., 6, 515 (1966).
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. Flamini, E. Semprini, F. Stefani, S. Sorriso, G. Cardaci, J. Chem. Soc., Dalton Trans., 731 (1976).
Trimethyltin bromide
C12H27BrSn        
        tri-n-butyltin bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Tri-n-butyltin bromide
Br2Sn             
        snbr2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Tin dibromide (Geo)
Br2Sn             
        tin dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tin dibromide
C2H6Br2Sn         
        dimethyltin dibromide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin dibromide (Geo)
C2H6Br2Sn         
        dimethyltin dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin dibromide
C6H10O2S4Br2Sn    
        sn(iv)s4br2 (carsna) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)S4Br2 (CARSNA) (Geo)
C6H10O2S4Br2Sn    
        sn(iv)s4br2 (carsna)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)S4Br2 (CARSNA)
Br3Sn             
        sn(ii)br3(-) (bityae) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(II)Br3(-) (BITYAE) (Geo)
Br3Sn             
        sn(ii)br3(-) (bityae)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(II)Br3(-) (BITYAE)
Br4Sn             
        snbr4r
REF: <B> REF: </B> E. Coop, L. E. Sutton, J. Chem. Soc., 1269 (1938).
Tin tetrabromide (Geo)
Br4Sn             
        tin tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).
Tin tetrabromide
Br6Sn             
        sn(iv)br6(2-) (bujpur) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)Br6(2-) (BUJPUR) (Geo)
Br6Sn             
        sn(iv)br6(2-) (bujpur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -185.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)Br6(2-) (BUJPUR)
C6H18Sn2          
        hexamethylditin
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexamethylditin
C36H30Sn2         
        hexaphenyldistannane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  204.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hexaphenyldistannane
C36H30OSn2        
        (c6h5)3sn-o-sn(c6h5)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  147.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
(C6H5)3Sn-O-Sn(c6h5)3
C9H24OSCl2Sn2     
        sn(iv)c3ocl (aceyiq) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)C3OCl (ACEYIQ) (Geo)
C9H24OSCl2Sn2     
        sn(iv)c3ocl (aceyiq)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)C3OCl (ACEYIQ)
H6O4Cl6Sn2        
        Sn(iv)Cl4O2_(GIMYEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(iv)Cl4O2 (GIMYEH) (Geo)
Sb                
        antimony, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  646.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony, dication
Sb                
        antimony, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  262.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Antimony, cation
Sb                
        antimony, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Antimony, atom
H3Sb              
        sbh3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Stibine (Geo)
H3Sb              
        stibine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Stibine
C3H9Sb            
        sb(ch3)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl stibine (Geo)
C3H9Sb            
        trimethyl stibine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl stibine
C3H9Sb            
        trimethylstibine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trimethylstibine
C4H12Sb           
        sb(v)c4(+) (bohsia) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)C4(+) (BOHSIA) (Geo)
C4H12Sb           
        sb(v)c4(+) (bohsia)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  145.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)C4(+) (BOHSIA)
C6H15Sb           
        sb(et)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triethyl stibine (Geo)
C6H15Sb           
        triethylstibine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
Triethylstibine
C18H15Sb          
        sb(c6h5)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triphenyl stibine (Geo)
C18H15Sb          
        triphenylstibine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Triphenylstibine
NSb               
        antimony nitride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony nitride
C3H6NSb           
        sb(iii)c3 (afutaw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)C3 (AFUTAW) (Geo)
C3H6NSb           
        sb(iii)c3 (afutaw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)C3 (AFUTAW)
OSb               
        antimony oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony oxide
C3H13O2Sb         
        [sb(v)me3.2(h2o)](2+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  306.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Sb(V)Me3.2(H2O)](2+)
C3H9O3Sb          
        sb(iii)o3 (fepwus) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)O3 (FEPWUS) (Geo)
C3H9O3Sb          
        sb(iii)o3 (fepwus)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)O3 (FEPWUS)
H6O6Sb            
        sb(oh)6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -307.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(OH)6(-)
H6O6Sb            
        sb(oh)6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(OH)6(-) (Geo)
FSb               
        antimony fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony fluoride
C2H6FSb           
        dimethyl antimony fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl antimony fluoride
C2H6FSb           
        sb(me2)fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl antimony fluoride (Geo)
C3H9F2Sb          
        sb(v)c3f2 (trsbdf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)C3F2 (TRSBDF) (Geo)
C3H9F2Sb          
        sb(v)c3f2 (trsbdf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -134.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)C3F2 (TRSBDF)
F3Sb              
        antimony trifluoride
REF: <B>I.P.:</B>   12.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Antimony trifluoride
F3Sb              
        sb(iii)f3 (ureaaf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)F3 (UREAAF) (Geo)
F3Sb              
        sb(iii)f3 (ureaaf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -181.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)F3 (UREAAF)
F4Sb              
        sbf4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbF4(+)
F4Sb              
        sbf4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbF4(+) (Geo)
F4Sb              
        sb(iii)f4(-) (namteb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)F4(-) (NAMTEB) (Geo)
F4Sb              
        sb(iii)f4(-) (namteb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -310.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)F4(-) (NAMTEB)
F5Sb              
        sbf5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Antimony pentafluoride (Geo)
F6Sb              
        sb(v)f6(-) (coshat) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)F6(-) (COSHAT) (Geo)
F6Sb              
        sb(v)f6(-) (coshat)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -448.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)F6(-) (COSHAT)
F6Sb              
        sbf6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -452.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbF6(-)
F6Sb              
        sbf6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbF6(-) (Geo)
C3F9Sb            
        sbc3f9r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Triperfluoromethylstibine (Geo)
H9Si3Sb           
        sbsi3h9r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Trisilylstibine (Geo)
HCO3F8SSb         
        SbF5O (SOVWEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbF5O (SOVWEF) (Geo)
C7H13O2S4Sb       
        sb(iii)s4c (casper) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)S4C (CASPER) (Geo)
C15H24N3S6Sb      
        SbS3 (PYCTSB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbS3 (PYCTSB) (Geo)
C6H9O3S6Sb        
        SbS3 (FEXLUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbS3 (FEXLUP) (Geo)
ClSb              
        antimony chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony chloride
C2H6ClSb          
        ch3-sb-clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl antimony chloride (Geo)
C2H6ClSb          
        dimethyl antimony chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl antimony chloride
C4H10ClSb         
        diethyl antimony chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diethyl antimony chloride
C4H10ClSb         
        et-sb-clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diethyl antimony chloride (Geo)
OClSb             
        antimony oxychloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony oxychloride
OClSb             
        sboclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Antimony oxychloride (Geo)
C2H4S2ClSb        
        sb(iii)s2cl (clssbp10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)S2Cl (CLSSBP10) (Geo)
C2H4S2ClSb        
        sb(iii)s2cl (clssbp10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)S2Cl (CLSSBP10)
C2H4S2ClSb        
        SbClS2 (CLSSBP10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbClS2 (CLSSBP10) (Geo)
Cl2Sb             
        antimony dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony dichloride
Cl3Sb             
        antimony trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Antimony trichloride
Cl3Sb             
        sb(iii)cl3 (anisbc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)Cl3 (ANISBC) (Geo)
Cl3Sb             
        sbcl3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Antimony trichloride (Geo)
C10H8N2Cl3Sb      
        sb(iii)n2cl3 (bpysbc10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)N2Cl3 (BPYSBC10) (Geo)
C5H13N2SCl3Sb     
        SbCl3S (BAHZUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbCl3S (BAHZUF) (Geo)
Cl4Sb             
        sbcl4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  128.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbCl4(+)
Cl4Sb             
        sbcl4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbCl4(+) (Geo)
C5H7O2Cl4Sb       
        sb(v)cl4o2 (dotjeb01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)Cl4O2 (DOTJEB01) (Geo)
Cl5Sb             
        antimony pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony pentachloride
Cl5Sb             
        sbcl5r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Antimony pentachloride (Geo)
Cl5Sb             
        sb(iii)cl5(2-) (bpclsb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)Cl5(2-) (BPCLSB) (Geo)
Cl5Sb             
        sb(iii)cl5(2-) (bpclsb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)Cl5(2-) (BPCLSB)
C6H6Cl5Sb         
        sb(v)c3cl2 (clvisb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)C3Cl2 (CLVISB) (Geo)
C3H9OPCl5Sb       
        Sb(V)OCl5 (ACMEPO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)OCl5 (ACMEPO) (Geo)
C2H6OSCl5Sb       
        sb(v)cl5o (curduo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)Cl5O (CURDUO) (Geo)
C2H6OSCl5Sb       
        sb(v)cl5o (curduo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)Cl5O (CURDUO)
Cl6Sb             
        sb(v)cl6(-) (acclsb20) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)Cl6(-) (ACCLSB20) (Geo)
Cl6Sb             
        sb(v)cl6(-) (acclsb20)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)Cl6(-) (ACCLSB20)
Cl6Sb             
        sbcl6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -216.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbCl6(-)
Cl6Sb             
        sbcl6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbCl6(-) (Geo)
C7O5F6MnSb        
        Mn(CO)5Sb (BAZPEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)5Sb (BAZPEX) (Geo)
C6H5Br2Sb         
        sb(iii)cbr2 (kutxus) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)CBr2 (KUTXUS) (Geo)
C6H5Br2Sb         
        sb(iii)cbr2 (kutxus)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)CBr2 (KUTXUS)
C7H13O2Br2Sb      
        SbOCBr (MBACSB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbOCBr (MBACSB10) (Geo)
Br3Sb             
        antimony tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony tribromide
Br3Sb             
        sb(iii)br3 (dejyew) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)Br3 (DEJYEW) (Geo)
Br3Sb             
        sb(iii)br3 (dejyew)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)Br3 (DEJYEW)
Br3Sb             
        sbbr3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Antimony tribromide (Geo)
C12H10Br3Sb       
        sb(v)c2br3 (dpsbtb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)C2Br3 (DPSBTB) (Geo)
C6H5Br4Sb         
        sb(iii)cbr4(2-) (bimkir) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)CBr4(2-) (BIMKIR) (Geo)
C6H5Br4Sb         
        sb(iii)cbr4(2-) (bimkir)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)CBr4(2-) (BIMKIR)
Br5Sb             
        sb(iii)br5(2-) (clpysb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)Br5(2-) (CLPYSB) (Geo)
Br5Sb             
        sb(iii)br5(2-) (clpysb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)Br5(2-) (CLPYSB)
C6H5Br5Sb         
        sb(v)cbr5(-) (jinmic) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)CBr5(-) (JINMIC) (Geo)
C6H5Br5Sb         
        sb(v)cbr5(-) (jinmic)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)CBr5(-) (JINMIC)
Br6Sb             
        sb(v)br6(-) (clbrpz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(V)Br6(-) (CLBRPZ) (Geo)
Br6Sb             
        sb(v)br6(-) (clbrpz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(V)Br6(-) (CLBRPZ)
Br6Sb             
        sbbr6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbBr6(-)
Br6Sb             
        sbbr6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbBr6(-) (Geo)
InSb              
        indium antimonide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium antimonide
H4InSb            
        insbh4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
InSbH4, complex (Geo)
Sb2               
        antimony, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony, dimer
Sb2               
        sb2r
REF: <B> REF: </B> K. Balasubramanian, J. Li, J. Mol. Spect., 135, 169 (1989).
Antimony, dimer (Geo)
C8H4O12Sb2        
        sb2(d-c4h2o6)2(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -536.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Antimony tartarate (tartar emetic)
C8H4O12Sb2        
        sb2(d-c4h2o6)2(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Antimony tartarate (tartar emetic) (Geo)
F4Sb2             
        sb2f4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2F4
F4Sb2             
        sb2f4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2F4 (Geo)
C4H4N2F10Sb2      
        SbF5N (TUSBAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbF5N (TUSBAK) (Geo)
C4O5F12Sb2        
        SbO3F3 (OFAFSB01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbO3F3 (OFAFSB01) (Geo)
Cl4Sb2            
        sb2cl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2Cl4
Cl4Sb2            
        sb2cl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2Cl4 (Geo)
C4H12Cl6Sb2       
        Sb-Sb_(CLMSBC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Di-m-chloro-bis(dichloro-dimethyl-antimony) (CLMSBC) (Geo)
C2H3O4Cl6Sb2      
        Sb-Sb_(ACXHSB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
mu-Acetato-mu-hydroxy-mu-oxo-bis(trichloro-antimony(v)) (ACXHSB) (Geo)
Br4Sb2            
        sb2br4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2Br4
Br4Sb2            
        sb2br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2Br4 (Geo)
C5H14Br4Sb2       
        SbC3Br2 (CEHGAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbC3Br2 (CEHGAX) (Geo)
SBr5Sb2           
        Sb-Sb_(DIYCUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(mu-2-bromo)-(mu-2-sulfido)-tetrabromo-di-antimony DIYCUJ (Geo)
InSb2             
        indium diantimonide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   75.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium diantimonide
Sb4               
        antimony, tetramer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Antimony, tetramer
Te                
        tellurium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  254.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Tellurium, cation
Te                
        tellurium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Tellurium, atom
H2Te              
        hydrogen telluride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Hydrogen telluride
H2Te              
        teh2r
REF: <B> REF: </B> N. K. Moncur, P. D. Willson, T. H. Edwards, J. Mol. Spectrosc., 52, 380 (1974).
Hydrogen telluride (Geo)
C3H9Te            
        te(iv)c3(+) (huhbiv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C3(+) (HUHBIV) (Geo)
C3H9Te            
        te(iv)c3(+) (huhbiv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C3(+) (HUHBIV)
C4H12Te           
        te(iv)c4 (pobwos) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C4 (POBWOS) (Geo)
C4H12Te           
        te(iv)c4 (pobwos)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C4 (POBWOS)
C2H2N2Te          
        te(ii)n2 (cessau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(II)N2 (CESSAU) (Geo)
C2H2N2Te          
        te(ii)n2 (cessau)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(II)N2 (CESSAU)
OTe               
        tellurium oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Tellurium oxide
O2Te              
        teo2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Tellurium dioxide (Geo)
H6O6Te            
        Te(OH)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Telluric acid (Te(OH)6) (Geo)
H6O6Te            
        te(vi)o6 (binfaf01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(VI)O6 (BINFAF01) (Geo)
H6O6Te            
        te(vi)o6 (binfaf01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -216.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(VI)O6 (BINFAF01)
H6O6Te            
        Telluric acid (Te(OH)6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Telluric acid (Te(OH)6)
FTe               
        tellurium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Tellurium fluoride
F2Te              
        tef2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tellurium difluoride (Geo)
F2Te              
        tellurium difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Tellurium difluoride
C12H10F4Te        
        te(vi)c2f4 (bijvum) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(VI)C2F4 (BIJVUM) (Geo)
C12H10F4Te        
        te(vi)c2f4 (bijvum)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(VI)C2F4 (BIJVUM)
F5Te              
        te(iv)f5(-) (jijjob) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)F5(-) (JIJJOB) (Geo)
F5Te              
        te(iv)f5(-) (jijjob)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -367.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)F5(-) (JIJJOB)
OF5Te             
        te(vi)f5o(-) (gekzif) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(VI)F5O(-) (GEKZIF) (Geo)
OF5Te             
        te(vi)f5o(-) (gekzif)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -366.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(VI)F5O(-) (GEKZIF)
CNOF5Te           
        tef5ncobr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Pentafluoro(isocyanato)tellurium (Geo)
F6Te              
        tef6r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Tellurium hexafluoride (Geo)
CH3OF6Te          
        te(vi)f6o(-) (kupbay) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(VI)F6O(-) (KUPBAY) (Geo)
CH3OF6Te          
        te(vi)f6o(-) (kupbay)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -421.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(VI)F6O(-) (KUPBAY) WARNING
F7Te              
        te(vi)f7(-) (rolsoa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(VI)F7(-) (ROLSOA) (Geo)
F7Te              
        te(vi)f7(-) (rolsoa)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -440.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(VI)F7(-) (ROLSOA)
C2F8Te            
        te(iv)c2f2 (vejwuc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C2F2 (VEJWUC) (Geo)
C2F8Te            
        te(iv)c2f2 (vejwuc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -410.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C2F2 (VEJWUC)
AlTe              
        alter
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al-Te, complex (Geo)
AlTe              
        aluminum telluride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   63.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Aluminum telluride
H3AlTe            
        teh-alh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeH-AlH2, complex (Geo)
F5PTe             
        tef2.pf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeF2.PF3 (Geo)
F6PTe             
        tef3.pf3(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeF3.PF3(+) (Geo)
C2H6STe           
        me-te-s-me r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Me-Te-S-Me (Geo)
C2H6STe           
        me-te-s-me
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Me-Te-S-Me
C3H6STe           
        -Te-S-(CH2)3-
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
-Te-S-(CH2)3-
C3H6STe           
        -Te-S-(CH2)3-r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
-Te-S-(CH2)3- (Geo)
S2Te              
        tes2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeS2
S2Te              
        tes2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeS2 (Geo)
H2S2Te            
        te(sh)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(SH)2
H2S2Te            
        te(sh)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(SH)2 (Geo)
C2H6S2Te          
        te(ii)s2 (racnep) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(II)S2 (RACNEP) (Geo)
C2H6S2Te          
        te(ii)s2 (racnep)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(II)S2 (RACNEP)
C9H13O3PS2Te      
        meophtespr
REF: <B> REF: </B> S. Husebye, K. Maartmann-Moe, O. Mikalsen, Acta Chem. Scand., 43, 868 (1989).
MeOPh-Te-S-P(S)(OMe)2 (Geo)
C4H6O2S4Te        
        te(ii)s4 (temxan10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(II)S4 (TEMXAN10) (Geo)
C4H6O2S4Te        
        te(ii)s4 (temxan10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(II)S4 (TEMXAN10)
Cl2Te             
        tecl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tellurium dichloride (Geo)
Cl2Te             
        tellurium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Tellurium dichloride
C2H6Cl2Te         
        te(iv)c2cl2 (dmtecl02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C2Cl2 (DMTECL02) (Geo)
C2H6Cl2Te         
        te(iv)c2cl2 (dmtecl02)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C2Cl2 (DMTECL02)
C4H8Cl2Te         
        te(iv)c2br2 (bibboe) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C2Br2 (BIBBOE) (Geo)
C4H8Cl2Te         
        te(iv)c2br2 (bibboe)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -60.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C2Br2 (BIBBOE)
C2H4O2Cl3Te       
        te(iv)o2cl3(-) (porsoe) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)O2Cl3(-) (PORSOE) (Geo)
C2H4O2Cl3Te       
        te(iv)o2cl3(-) (porsoe)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -208.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)O2Cl3(-) (PORSOE)
Cl4Te             
        tecl4r
REF: <B> REF: </B> L.E. Sutton, "Tables of Interatomic Distances and Configurations in Molecules and Ions," Special Publication No. 11 + 18, Chem. Soc., London (1958), (1965).
Tellurium tetrachloride (Geo)
Cl6Te             
        te(iv)cl6(2-) (bexsec) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)Cl6(2-) (BEXSEC) (Geo)
Cl6Te             
        te(iv)cl6(2-) (bexsec)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -204.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)Cl6(2-) (BEXSEC)
ZnTe              
        zinc telluride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Zinc telluride
GeTe              
        geter
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Germanium telluride (Geo)
AsTe              
        arsenic telluride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Arsenic telluride
SeTe              
        selenium telluride
REF: <B>I.P.:</B>    8.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Selenium telluride
C6H15BrTe         
        et3tebr
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Et3TeBr
C6H15BrTe         
        et3tebrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Et3TeBr (Geo)
Br2Te             
        tebr2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Tellurium dibromide (Geo)
C2H6Br2Te         
        te(iv)c2br2 (coqnol) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C2Br2 (COQNOL) (Geo)
C2H6Br2Te         
        te(iv)c2br2 (coqnol)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C2Br2 (COQNOL)
C10H20N2S4Br2Te   
        te(iv)s4br2 (bawfio) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)S4Br2 (BAWFIO) (Geo)
C10H20N2S4Br2Te   
        te(iv)s4br2 (bawfio)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)S4Br2 (BAWFIO)
Br4Te             
        tebr4r
REF: <B> REF: </B> L.E. Sutton, "Tables of Interatomic Distances and Configurations in Molecules and Ions," Special Publication No. 11 + 18, Chem. Soc., London (1958), (1965).
Tellurium tetrabromide (Geo)
Br6Te             
        te(iv)br6(2-) (cixrik) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)Br6(2-) (CIXRIK) (Geo)
Br6Te             
        te(iv)br6(2-) (cixrik)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)Br6(2-) (CIXRIK)
Br6Te             
        tebr6(=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeBr6(=)
Br6Te             
        tebr6(=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TeBr6(=) (Geo)
In2Te             
        in2ter
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Indium(I) telluride (Geo)
SnTe              
        snter
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Tin telluride (Geo)
SnTe              
        tin telluride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
REF: <B>I.P.:</B>    8.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Tin telluride
Te2               
        te2r
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Tellurium, dimer (Geo)
OF10Te2           
        te2f10or
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Bis(pentafluorotellurium)oxide (Geo)
Cl16Te4           
        Te4Cl16
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -308.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te4Cl16
Cl16Te4           
        Te4Cl16r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te4Cl16 (Geo)
I                 
        iodine, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  266.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Iodine, cation
I                 
        iodine, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Iodine, atom
I                 
        iodide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodide, anion
HI                
        hir
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Hydrogen iodide (Geo)
HI                
        hydrogen iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>   10.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Hydrogen iodide
LiI               
        liir
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Lithium iodide (Geo)
LiI               
        lithium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    7.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium iodide
BeI               
        beir
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium iodide (Geo)
BeI               
        beryllium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium iodide
CH3I              
        ch3ir
REF: <B> REF: </B> J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
Iodomethane (Geo)
CH3I              
        methyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Methyl iodide
C2H5I             
        iodoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Iodoethane
C3H5I             
        3-iodo-1-propene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Iodo-1-propene
C3H5I             
        e-1-iodo-1-propene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
E-1-Iodo-1-propene
C3H5I             
        z-1-iodo-1-propene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Z-1-Iodo-1-propene
C3H7I             
        1-iodopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>Dipole:</B>    2.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Iodopropane
C3H7I             
        2-iodopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
2-Iodopropane
C4H9I             
        1-butyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
1-Butyl iodide
C4H9I             
        2-iodo-2-methylpropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Iodo-2-methylpropane
C4H9I             
        TERT-BUTYL IODIDE
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
tert-Butyl iodide
C6H5I             
        c6h5ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iodobenzene (Geo)
C6H5I             
        iodobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   39.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    8.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Iodobenzene
C6H11I            
        iodocyclohexane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Iodocyclohexane
C7H7I             
        benzyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Benzyl iodide
C7H7I             
        m-iodotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
m-Iodotoluene
C7H7I             
        o-iodotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
o-Iodotoluene
C7H7I             
        ortho iodotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
ortho Iodotoluene
C7H7I             
        p-iodotoluene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
p-Iodotoluene
C10H7I            
        1-iodonaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   55.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Iodonaphthalene
C10H7I            
        2-iodonaphthalene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Iodonaphthalene
CNI               
        cyanogen iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Cyanogen iodide
H15LiC15N3I       
        li(i)n3i (jeprur) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)N3I (JEPRUR) (Geo)
H15LiC15N3I       
        li(i)n3i (jeprur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   21.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)N3I (JEPRUR)
OI                
        iodine oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NBS Technical Note 270-3, Jan. (1968).
Iodine oxide
C2H3OI            
        acetyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Acetyl iodide
C2H5OI            
        iodomethyl methyl ether
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iodomethyl methyl ether
C3H5OI            
        1-iodo-2-propanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1-Iodo-2-propanone
C4H7OI            
        3-iodo-2-butanone
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Iodo-2-butanone
C7H5OI            
        benzoyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Benzoyl iodide
NOI               
        nitrosyl iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Nitrosyl iodide
C7H5O2I           
        2-iodobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
2-Iodobenzoic acid
C7H5O2I           
        3-iodobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
3-Iodobenzoic acid
C7H5O2I           
        4-iodobenzoic acid
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -51.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
4-Iodobenzoic acid
H20LiC8O4I        
        li(i)o4i (harcei) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(I)O4I (HARCEI) (Geo)
H20LiC8O4I        
        li(i)o4i (harcei)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -240.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(I)O4I (HARCEI)
H10LiO5I          
        li(+)(h2o)5.i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -342.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.I
H10LiO5I          
        li(+)(h2o)5.ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(+)(H2O)5.I (Geo)
FI                
        ifr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine fluoride (Geo)
FI                
        iodine fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine fluoride
CF3I              
        cf3ir
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Trifluoroiodomethane (Geo)
CF3I              
        trifluoroiodomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -140.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).
REF: <B>I.P.:</B>   10.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Trifluoroiodomethane
C2H2F3I           
        1,1,1-trifluoro-2-iodoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,1,1-Trifluoro-2-iodoethane
F5I               
        if5r
REF: <B> REF: </B> N. N. Greenwood, A. Earnshaw, "Chemistry of the Elements," Pergamon Press, Oxford, p.976 (1984).
Iodine pentafluoride (Geo)
F5I               
        iodine pentafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine pentafluoride
C6F5I             
        pentafluoroiodobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentafluoroiodobenzene
F7I               
        if7r
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Iodine heptafluoride (Geo)
F7I               
        iodine heptafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -229.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine heptafluoride
NaI               
        sodium iodide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  158.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Sodium iodide, cation
NaI               
        nair
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Sodium iodide (Geo)
NaI               
        sodium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    9.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Sodium iodide
AlI               
        aluminum iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum iodide
C3H9AlI           
        al(iii)c3i(-) (maimal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C3I(-) (MAIMAL) (Geo)
C3H9AlI           
        al(iii)c3i(-) (maimal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -90.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C3I(-) (MAIMAL)
H3SiI             
        iodosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Iodosilane
H3SiI             
        sih3ir
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodosilane (Geo)
C9H21PI           
        C3PI(+) (DOQVEK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
C3PI (DOQVEK) (Geo)
C10H20N2PI        
        N2PI (CORGAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
N2PI (CORGAS) (Geo)
C6H12N4O2PI       
        N4PI (SACMUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
N4PI (SACMUM) (Geo)
C2H5SI            
        iodomethyl methyl sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iodomethyl methyl sulfide
ClI               
        iclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine chloride (Geo)
ClI               
        iodine chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).
Iodine chloride
ClI               
        iodine monochloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iodine monochloride
C2H4ClI           
        1,2-chloroiodoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Chloroiodoethane
C4H4ClI           
        1-chloro-4-iodobutadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
1-Chloro-4-iodobutadiene
KI                
        kir
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium iodide (Geo)
KI                
        potassium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium iodide
H10O5KI           
        k(+)(h2o)5.i r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.I (Geo)
H10O5KI           
        k(+)(h2o)5.i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -336.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(+)(H2O)5.I
C13H27NO5KI       
        k(i)o5ni (dughoc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
K(I)O5NI (DUGHOC) (Geo)
C13H27NO5KI       
        k(i)o5ni (dughoc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -250.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
K(I)O5NI (DUGHOC)
CaI               
        cair
REF: <B> REF: </B> T. Torring, K. Doebl, Chem. Phys. Lett., 115, 328 (1985).
Calcium monoiodide (Geo)
CaI               
        calcium monoiodide
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).
Calcium monoiodide
H10O5CaI          
        ca(++)(h2o)5.i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -236.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.I
H10O5CaI          
        ca(++)(h2o)5.ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(++)(H2O)5.I (Geo)
ScI               
        scandium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) iodide
ScI               
        scir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(I) iodide (Geo)
CH5NScI           
        sc_ncir
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Scandium NH2 CH3 I (Geo)
OScI              
        scandium(iii) oxide iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -74.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide iodide
OScI              
        scoir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) oxide iodide (Geo)
TiI               
        tii
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
TiI
TiI               
        tiir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) iodide (Geo)
TiI               
        titanium(i) iodide
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(I) iodide
C18H26TiI         
        Ti(III)Cp2I (PEMKOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)Cp2I (PEMKOH) (Geo)
C18H26TiI         
        Ti(III)Cp2I (PEMKOH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ti(III)Cp2I (PEMKOH)
VI                
        vanadium(i) iodide
REF: <B>Dipole:</B>    5.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) iodide
VI                
        vir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(I) iodide (Geo)
O2VI              
        vanadium(v) iodide dioxide
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) iodide dioxide
O2VI              
        vo2ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(V) iodide dioxide (Geo)
CrI               
        chromium(i) iodide
REF: <B>Dipole:</B>    4.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) iodide
CrI               
        crir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(I) iodide (Geo)
MnI               
        manganese(i) iodide
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) iodide
MnI               
        mnir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(I) iodide (Geo)
C13H8N2O3MnI      
        Mn(CO)3N2I (YOMHEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)3N2I (YOMHEN) (Geo)
C13H8N2O3MnI      
        Mn(CO)3N2I (YOMHEN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -83.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(CO)3N2I (YOMHEN)
C5O5MnI           
        Mn(CO)5I (VUCFAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn(CO)5I (VUCFAA) (Geo)
C5O5MnI           
        mn(co)5i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -199.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mn(CO)5I
HSMnI             
        mn_isr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Manganese IS (Geo)
H3FPSMnI          
        mn_ifpsr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Manganese I F PH2 SH (Geo)
FeI               
        feir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) iodide (Geo)
FeI               
        iron(i) iodide
REF: <B>Dipole:</B>    4.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iron(I) iodide
C6H5O3FeI         
        fe(co)3(c3h6)i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Fe(CO)3(C3H6)I
C6H5O3FeI         
        FeC6I (ALCOFE10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
FeC6I (ALCOFE10) (Geo)
C6H5O3FeI         
        FeC6I (ALCOFE10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -97.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
FeC6I (ALCOFE10)
CoI               
        cobalt(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   96.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) iodide
CoI               
        coir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(I) iodide (Geo)
OCoI              
        cobalt(iii) oxide iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide iodide
OCoI              
        cooir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt(III) oxide iodide (Geo)
C10H15NS2CoI      
        Co(III)IS2Cp (GECVEP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)IS2Cp (GECVEP) (Geo)
C10H15NS2CoI      
        Co(III)IS2Cp (GECVEP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)IS2Cp (GECVEP)
CH3ClCoI          
        comeclir
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Methylcobalt chloride iodide (Geo)
NiI               
        nickel(i) iodide
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) iodide
NiI               
        niir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(I) iodide (Geo)
CH3NiI            
        methyl nickel(ii) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   37.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) iodide
CH3NiI            
        nich3ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl nickel(II) iodide (Geo)
ClNiI             
        ni_iclr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Nickel I Cl (Geo)
CuI               
        copper(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) iodide
CuI               
        cuir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(I) iodide (Geo)
OCuI              
        copper(iii) oxide iodide
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide iodide
OCuI              
        cuoir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(III) oxide iodide (Geo)
C6H18N4ZnI        
        zn(ii)n4i(+) (znetam10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N4I(+) (ZNETAM10) (Geo)
C6H18N4ZnI        
        zn(ii)n4i(+) (znetam10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N4I(+) (ZNETAM10)
GaI               
        gair
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Gallium iodide (Geo)
GaI               
        gallium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Gallium iodide
H4GaI             
        gah3-hir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GaH3-HI, complex (Geo)
H3GeI             
        geh3ir
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Iodogermane (Geo)
H3GeI             
        iodogermane
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Iodogermane
C5H7O2GeI         
        geo2i (iacger) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeO2I (IACGER) (Geo)
C5H7O2GeI         
        geo2i (iacger)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeO2I (IACGER)
C5H12NS2GeI       
        gec2s2i (kadkuv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeC2S2I (KADKUV) (Geo)
C5H12NS2GeI       
        gec2s2i (kadkuv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeC2S2I (KADKUV)
C4H12As2I         
        as(v)ic2as(+) (farrar) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(V)IC2As(+) (FARRAR) (Geo)
C4H12As2I         
        as(v)ic2as(+) (farrar)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  153.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(V)IC2As(+) (FARRAR)
BrI               
        ibrr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine bromide (Geo)
BrI               
        iodine bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    0.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. P. R. Nair, Kemiai Kozl 52, 431 (1979).
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).
Iodine bromide
C4H4BrI           
        1-bromo-4-iodobutadiene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
1-Bromo-4-iodobutadiene
C4H4BrI           
        c4h4brir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
1-Bromo-4-iodobutadiene (Geo)
H3PSTiBrI         
        ti_psbrir
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Titanium PH2 SH Br I (Geo)
CH3ClTiBrI        
        ti_cclibrr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Titanium C Cl Br I (Geo)
CH3FClVBrI        
        v(v)mebrclfir
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
V(V)(CH3)BrClFI (Geo)
RbI               
        rbir
REF: <B> REF: </B> K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
Rubidium iodide (Geo)
RbI               
        rubidium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   11.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Rubidium iodide
SrI               
        strontium iodide
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kaendler, S. Kindt, T. Toerring, Chem. Phys. Lett., 113, 351 (1985).
Strontium iodide
H10O5SrI          
        sr(ii)(h2o)5.i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -238.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.I
H10O5SrI          
        sr(ii)(h2o)5.ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)(H2O)5.I (Geo)
YI                
        yir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) monoiodide (Geo)
YI                
        yttrium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(I) iodide
ZrI               
        zrir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(I) iodide (Geo)
CH3FClZrI         
        zr_ficlcr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Zirconium F I Cl C (Geo)
NbI               
        nbir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(I) iodide (Geo)
NbI               
        niobium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  142.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(I) iodide
C2H6NbI           
        dimethyl niobium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium iodide
C2H6NbI           
        nb(ch3)2ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl niobium iodide (Geo)
MoI               
        moir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) iodide (Geo)
MoI               
        molybdenum(i) iodide
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(I) iodide
TcI               
        tcir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) iodide (Geo)
TcI               
        technetium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  154.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(I) iodide
OTcI              
        tcoir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide iodide (Geo)
OTcI              
        technetium(iii) oxide iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) oxide iodide
C5O5TcI           
        tc(co)5i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5I
C5O5TcI           
        tc(co)5ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tc(CO)5I (Geo)
RuI               
        ruir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) iodide (Geo)
RuI               
        ruthenium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  114.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(I) iodide
C9H11RuI          
        RuC9I (BEPJEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuC9I (BEPJEL) (Geo)
C9H11RuI          
        RuC9I (BEPJEL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuC9I (BEPJEL)
C10H10RuI         
        Ru(Cp)2I(+) (RUTCIT10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(Cp)2I(+) (RUTCIT10) (Geo)
C10H10RuI         
        Ru(Cp)2I(+) (RUTCIT10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  222.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(Cp)2I(+) (RUTCIT10)
C6H5O3RuI         
        ru(co)3(c3h6)i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3(C3H6)I
C6H5O3RuI         
        ru(co)3(c3h6)ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)3(C3H6)I (Geo)
RhI               
        rhir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) iodide (Geo)
RhI               
        rhodium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  125.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(I) iodide
C13H19N5O4RhI     
        Rh(III)N4CI (HEFTER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Rh(III)N4CI (HEFTER) (Geo)
C13H19N5O4RhI     
        Rh(III)N4CI (HEFTER)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rh(III)N4CI (HEFTER)
FPdI              
        pd_ifr
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Palladium F I (Geo)
AgI               
        agir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) iodide (Geo)
AgI               
        silver(i) iodide
REF: <B>Dipole:</B>    5.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Silver(I) iodide
InI               
        indium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Indium iodide
InI               
        inir
REF: <B> REF: </B> S. N. Vempati, W. E. Jones, J. Mol. Spect., 127, 232 (1988).
Indium iodide (Geo)
C12H32N4Br3In2I   
        in(iii)n2ibrin (cihpoy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)N2IBrIn (CIHPOY) (Geo)
C12H32N4Br3In2I   
        in(iii)n2ibrin (cihpoy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)N2IBrIn (CIHPOY)
SnI               
        tin iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin iodide
H3SnI             
        snh3ir
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Tin iodide trihydride (Geo)
C3H9SnI           
        snme3ir
REF: <B> REF: </B> H. A. Skinner, L. E. Sutton, Trans. Farad. Soc., 44, 164 (1944).
Trimethyltin iodide (Geo)
C3H9SnI           
        trimethyltin iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. V. van den Berghe, G. P. van den Kelen, J. Organomet. Chem., 6, 515 (1966).
Trimethyltin iodide
C2H6SbI           
        sb(iii)c2i (doqwel) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)C2I (DOQWEL) (Geo)
C2H6SbI           
        sb(iii)c2i (doqwel)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)C2I (DOQWEL)
C2H6SbI           
        sb(iii)ic2 (doqwel) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)IC2 (DOQWEL) (Geo)
C7H15NSbI         
        sb(iii)c2in (givsin) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)C2IN (GIVSIN) (Geo)
C2H4S2SbI         
        SbIS2 (AFOFAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbIS2 (AFOFAD) (Geo)
I2                
        i2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine (Geo)
I2                
        iodine, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Iodine dimer
Li2I2             
        li2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lithium iodide dimer (Geo)
Li2I2             
        lithium iodide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium iodide, dimer
BeI2              
        bei2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium diiodide (Geo)
BeI2              
        beryllium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Beryllium diiodide
CH2I2             
        ch2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diiodomethane (Geo)
CH2I2             
        diiodomethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NBS Technical Note 270-3, Jan. (1968).
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diiodomethane
C2I2              
        diiodoacetylene
REF: <B>I.P.:</B>    9.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> E. Heilbronner, V. Hornung, E. Kloster-Jensen, Helv. Chim. Acta, 53, 331 (1970).
Diiodoacetylene
C2H2I2            
        e-1,2-diiodoethene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
E-1,2-Diiodoethene
C2H2I2            
        e-c2h2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
E-1,2-Diiodoethylene (Geo)
C2H2I2            
        z-1,2-diiodoethene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972
Z-1,2-Diiodoethene
C2H2I2            
        z-c2h2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Z-1,2-Diiodoethylene (Geo)
C2H4I2            
        1,2-diiodoethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diiodoethane
C3H6I2            
        1,2-diiodopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diiodopropane
C3H6I2            
        1,3-diiodopropane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3-Diiodopropane
C4H8I2            
        1,2-diiodobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diiodobutane
C4H8I2            
        1,4-diiodobutane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,4-Diiodobutane
C6H4I2            
        1,2-diiodobenzene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2-Diiodobenzene
C6H4I2            
        1,2-diiodobenzener
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
1,2-Diiodobenzene (Geo)
C12H32Li2N4I2     
        li(ii)2i2n4 (sajvaa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Li(II)2I2N4 (SAJVAA) (Geo)
C12H32Li2N4I2     
        li(ii)2i2n4 (sajvaa)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -148.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Li(II)2I2N4 (SAJVAA)
C9H5NOI2          
        5,7-diiodo-8-hydroxyquinoline
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
5,7-Diiodo-8-hydroxyquinoline
C2F4I2            
        1,2 diiodotetrafluoroethane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,2 Diiodotetrafluoroethane
Na2I2             
        na2i2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Sodium iodide, dimer (Geo)
MgI2              
        magnesium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Magnesium diiodide
MgI2              
        mgi2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Magnesium diiodide (Geo)
C2H6AlI2          
        al(iii)c2i2(-) (csimal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)C2I2(-) (CSIMAL) (Geo)
C2H6AlI2          
        al(iii)c2i2(-) (csimal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -116.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)C2I2(-) (CSIMAL)
SiI2              
        silicon diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Silicon diiodide
H2SiI2            
        diiodosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Diiodosilane
C10H6P2I2         
        CP2I (GUTJOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
C2PI (GUTJOU) (Geo)
K2I2              
        k2i2r
REF: <B> REF: </B> Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
Potassium iodide, dimer (Geo)
K2I2              
        potassium iodide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Potassium iodide, dimer
CaI2              
        cai2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Calcium diiodide (Geo)
CaI2              
        calcium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>   10.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Calcium diiodide
C20H16N4CaI2      
        ca(ii)n4i2 (taqqeh) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)N4I2 (TAQQEH) (Geo)
C20H16N4CaI2      
        ca(ii)n4i2 (taqqeh)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)N4I2 (TAQQEH)
C10H15N5CaI2      
        ca(ii)n5i2 (tanqoo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ca(II)N5I2 (TANQOO) (Geo)
C10H15N5CaI2      
        ca(ii)n5i2 (tanqoo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ca(II)N5I2 (TANQOO)
TiI2              
        titanium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium diiodide
C8H12N4TiI2       
        Ti(III)I2N4(+) (KADVIU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(III)I2N4(+) (KADVIU) (Geo)
OTiI2             
        tioi2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide diiodide (Geo)
OTiI2             
        titanium(iv) oxide diiodide
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Titanium(IV) oxide diiodide
C5H5CrI2          
        Cr(III)CpI2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)CpI2 (Geo)
C5H5CrI2          
        Cr(III)CpI2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)CpI2
O2CrI2            
        chromium(vi) diiodide dioxide
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) diiodide dioxide
O2CrI2            
        cro2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Chromium(VI) diiodide dioxide (Geo)
OMnI2             
        manganese(iv) oxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide diiodide
OMnI2             
        mnoi2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Manganese(IV) oxide diiodide (Geo)
H8O4MnI2          
        mn(ii)(h2o)4i2(trans)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -213.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4I2(trans)
H8O4MnI2          
        mn(ii)(h2o)4i2(trans)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mn(II)(H2O)4I2(trans) (Geo)
C8O8Mn2I2         
        Mn2(CO)8I2 (SIZYUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mn2(CO)8I2 (SIZYUV) (Geo)
C4O4FeI2          
        fe(co)4i2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Fe(CO)4I2
C4H4N4O4CoI2      
        Co(III)N4I2(-) (FIRCOY01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Co(III)N4I2(-) (FIRCOY01) (Geo)
C4H4N4O4CoI2      
        Co(III)N4I2(-) (FIRCOY01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)N4I2(-) (FIRCOY01)
C3H8O2NiI2        
        Ni 2O and 2I r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ni 2O and 2I (Geo)
C4H12S2NiI2       
        cis (Me2S)2NiI2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiI2 (Geo)
C4H12S2NiI2       
        cis (Me2S)2NiI2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis (Me2S)2NiI2
C4H12S2NiI2       
        trans (Me2S)2NiI2 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans (Me2S)2NiI2 (Geo)
ZnI2              
        zinc diiodide
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Zinc diiodide
ZnI2              
        zni2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Zinc diiodide (Geo)
C10H10N2ZnI2      
        zn(ii)n2i2 (znpydi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)N2I2 (ZNPYDI) (Geo)
C10H10N2ZnI2      
        zn(ii)n2i2 (znpydi)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)N2I2 (ZNPYDI)
C2H8N4O2ZnI2      
        zn(ii)o2i2 (acaqaw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)O2I2 (ACAQAW) (Geo)
C2H8N4O2ZnI2      
        zn(ii)o2i2 (acaqaw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -150.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)O2I2 (ACAQAW)
GeI2              
        germanium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Germanium diiodide
CH3AsI2           
        as(iii)ci2 (dimars) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
As(III)CI2 (DIMARS) (Geo)
CH3AsI2           
        as(iii)ci2 (dimars)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
As(III)CI2 (DIMARS)
C3H9AsI2          
        asc3i (zodjor) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
AsC3I (ZODJOR) (Geo)
C3H9AsI2          
        asc3i (zodjor)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
AsC3I (ZODJOR)
C3H9AsI2          
        Me3AsI2 r
REF: <B> REF: </B> X-ray analysis.
Di-iodo-trimethyl-arsenic (Geo)
Rb2I2             
        Rb2I2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium iodide, dimer (Geo)
Rb2I2             
        Rubidium iodide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rubidium iodide, dimer
SrI2              
        sri2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Strontium diiodide (Geo)
SrI2              
        strontium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Strontium diiodide
C10H15N5SrI2      
        sr(ii)n5i2 (tanquu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N5I2 (TANQUU) (Geo)
C10H15N5SrI2      
        sr(ii)n5i2 (tanquu)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)N5I2 (TANQUU)
C9H28N2O3SrI2     
        sr(ii)n2o2i2 (taqpuw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)N2O2I2 (TAQPUW) (Geo)
C9H28N2O3SrI2     
        sr(ii)n2o2i2 (taqpuw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -282.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)N2O2I2 (TAQPUW)
H8O4SrI2          
        cis-Sr(II)(H2O)4.I2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -326.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.I2
H8O4SrI2          
        cis-sr(ii)(h2o)4.i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
cis-Sr(II)(H2O)4.I2 (Geo)
C12H30O6SrI2      
        sr(ii)o6i2 (fogrup) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sr(II)O6I2 (FOGRUP) (Geo)
C12H30O6SrI2      
        sr(ii)o6i2 (fogrup)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -384.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sr(II)O6I2 (FOGRUP)
C20H40O5YI2       
        Y(III)O5I2(+) (ERASIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Y(III)O5I2(+) (ERASIZ) (Geo)
C20H40O5YI2       
        Y(III)O5I2(+) (ERASIZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -270.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Y(III)O5I2(+) (ERASIZ)
ZrI2              
        zirconium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium diiodide
C10H10ZrI2        
        Zr(IV)(Cp)2I2 (IDCPZR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zr(IV)(Cp)2I2 (IDCPZR) (Geo)
C10H10ZrI2        
        Zr(IV)(Cp)2I2 (IDCPZR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zr(IV)(Cp)2I2 (IDCPZR)
OZrI2             
        zirconium(iv) oxide diiodide
REF: <B>Dipole:</B>    3.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide diiodide
OZrI2             
        zroi2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zirconium(IV) oxide diiodide (Geo)
C10H10MoI2        
        bicyclopentadienyl molybdenum diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl molybdenum diiodide
C10H10MoI2        
        mo(cp)2I2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   41.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Mo(Cp)2I2
O2MoI2            
        molybdenum(vi) dioxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -100.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> No reference available, but data are consistent with other data.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(VI) dioxide diiodide
O2MoI2            
        moo2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Molybdenum(VI) diiodide dioxide (Geo)
ORuI2             
        ruthenium(iv) oxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ruthenium(IV) oxide diiodide
C12H8N2O2RuI2     
        RuN2(CO)2I2 (TAWVUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
RuN2(CO)2I2 (TAWVUI) (Geo)
C12H8N2O2RuI2     
        RuN2(CO)2I2 (TAWVUI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
RuN2(CO)2I2 (TAWVUI)
C4O4RuI2          
        Ru(CO)4I2 (FOJBIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(CO)4I2 (FOJBIP) (Geo)
C4O4RuI2          
        Ru(CO)4I2 (FOJBIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -142.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)4I2 (FOJBIP)
C4O4RuI2          
        ru(co)4i2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)4i2
C4O4RuI2          
        ru(co)4i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(CO)4i2 (Geo)
PdI2              
        palladium(ii) diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) diiodide
C16H22P2PdI2      
        Pd(II)P2I2 (IMPPPD01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pd(II)P2I2 (IMPPPD01) (Geo)
CdI2              
        cdi2r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cadmium diiodide (Geo)
C5H15N3CdI2       
        cd(ii)n3i2 (jaqruo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)N3I2 (JAQRUO) (Geo)
C5H15N3CdI2       
        cd(ii)n3i2 (jaqruo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)N3I2 (JAQRUO)
C2H8N4S2CdI2      
        cd(ii)s2i2 (zzzawd01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)S2I2 (ZZZAWD01) (Geo)
C2H8N4S2CdI2      
        cd(ii)s2i2 (zzzawd01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)S2I2 (ZZZAWD01)
C8H21N2InI2       
        in(iii)i2n2c (dacjia) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)I2N2C (DACJIA) (Geo)
C8H21N2InI2       
        in(iii)i2n2c (dacjia)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)I2N2C (DACJIA)
SnI2              
        sni2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Tin diiodide (Geo)
SnI2              
        tin diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.
Tin diiodide
C2H6SnI2          
        dimethyltin diiodide r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin diiodide (Geo)
C2H6SnI2          
        dimethyltin diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyltin diiodide
C6H10O2S4SnI2     
        sn(iv)s4i2 (carsnb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sn(IV)S4I2 (CARSNB) (Geo)
C6H10O2S4SnI2     
        sn(iv)s4i2 (carsnb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sn(IV)S4I2 (CARSNB)
C2H6SbI2          
        sb(iii)c2i2(-) (eleced) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)C2I2(-) (ELECED) (Geo)
C2H6SbI2          
        sb(iii)c2i2(-) (eleced)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)C2I2(-) (ELECED)
C2H6TeI2          
        te(iv)c2i2 (didmte) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)C2I2 (DIDMTE) (Geo)
C2H6TeI2          
        te(iv)c2i2 (didmte)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)C2I2 (DIDMTE)
C2H8N4S2TeI2      
        te(ii)s2i2 (fobbaz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(II)S2I2 (FOBBAZ) (Geo)
C2H8N4S2TeI2      
        te(ii)s2i2 (fobbaz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(II)S2I2 (FOBBAZ)
BI3               
        bi3r
REF: <B> REF: </B> C. Aubauer, T. M. Klapoetke, and A. Schulz, J. Mol. Struct., 6, 76-85 (2000).
Boron triiodide (Geo)
BI3               
        boron triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Boron triiodide
HCI3              
        chi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iodoform (Geo)
HCI3              
        iodoform
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> S. A. Kudchadker, A. P. Kudchadker, J. Phys. Chem. Ref. Data, 4, 457 (1975).
Iodoform
AlI3              
        ali3r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum triiodide (Geo)
AlI3              
        aluminum triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum triiodide
HSiI3             
        triiodosilane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).
Triiodosilane
C12H27Si2I3       
        sisii3 (mefdeg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiSiI3 (MEFDEG) (Geo)
C12H27Si2I3       
        sisii3 (mefdeg)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiSiI3 (MEFDEG)
PI3               
        Phosphorus triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.3 kcal/mol
Phosphorus triiodide
PI3               
        pi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Phosphorus triiodide (Geo)
CH3PI3            
        MePI3(+) (HEDGIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Me3PI3(+) (HEDGIG) (Geo)
C10H18P3I3        
        C2PI (BOCROB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
C2PI (BOCROB) (Geo)
ScI3              
        scandium triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium triiodide
ScI3              
        sci3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Scandium(III) triiodide (Geo)
TiI3              
        titanium triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium triiodide
VI3               
        vanadium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) triiodide
VI3               
        vi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Vanadium(III) triiodide (Geo)
CoI3              
        cobalt triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   19.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt triiodide
CoI3              
        coi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cobalt triiodide (Geo)
C6H18P2NiI3       
        Ni(III)I3P2 (GAPYAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ni(III)I3P2 (GAPYAX) (Geo)
GaI3              
        gai3r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Gallium triiodide (Geo)
GaI3              
        gallium triiodide
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Gallium triiodide
CH3GeI3           
        geci3 (cudkiv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCI3 (CUDKIV) (Geo)
CH3GeI3           
        geci3 (cudkiv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCI3 (CUDKIV)
C10H15GeI3        
        geci3 (bafnig) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeCI3 (BAFNIG) (Geo)
C10H15GeI3        
        geci3 (bafnig)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeCI3 (BAFNIG)
AsI3              
        asi3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Arsenic triiodide (Geo)
YI3               
        yi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) triiodide (Geo)
YI3               
        yttrium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -94.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) triiodide
ZrI3              
        zirconium triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium triiodide
NbI3              
        nbi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) triiodide (Geo)
NbI3              
        niobium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(III) triiodide
ONbI3             
        nboi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide triiodide (Geo)
ONbI3             
        niobium(v) oxide triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) oxide triiodide
C12H24O3MoI3      
        Mo(III)I3O3 (FIRHUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Mo(III)I3O3 (FIRHUJ) (Geo)
C12H24O3MoI3      
        Mo(III)I3O3 (FIRHUJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mo(III)I3O3 (FIRHUJ)
TcI3              
        tci3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) triiodide (Geo)
TcI3              
        technetium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Technetium(III) triiodide
C2H8N3ORuI3       
        Ru(III)N3I3 (PIDNEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ru(III)N3I3 (PIDNEV) (Geo)
C2H8N3ORuI3       
        Ru(III)N3I3 (PIDNEV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(III)N3I3 (PIDNEV)
InI3              
        indium triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -28.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Indium triiodide
InI3              
        ini3r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Indium triiodide (Geo)
SbI3              
        antimony triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -2.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Antimony triiodide
C6H12S3SbI3       
        sb(iii)s3i3 (juykuj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)S3I3 (JUYKUJ) (Geo)
C6H12S3SbI3       
        SbS3I3 (JUYKUJ r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SbS3I3 (JUYKUJ) (Geo)
CI4               
        ci4r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Carbon tetraiodide (Geo)
C4H12N2Al2I4      
        al(iii)i2n2 (dimaal) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Al(III)I2N2 (DIMAAL) (Geo)
C4H12N2Al2I4      
        al(iii)i2n2 (dimaal)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Al(III)I2N2 (DIMAAL)
SiI4              
        sii4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon tetraiodide (Geo)
SiI4              
        silicon tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Silicon tetraiodide
C14H38Si6I4       
        SiI2CSi (QUJSET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
SiI2CSi (QUJSET) (Geo)
C14H38Si6I4       
        SiI2CSi (QUJSET)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SiI2CSi (QUJSET)
C4H12Al4S6I4      
        AlS3I (FAMLEK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
AlS3I (FAMLEK) (Geo)
C4H12Al4S6I4      
        AlS3I (FAMLEK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -322.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
AlS3I (FAMLEK)
TiI4              
        titanium tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Titanium tetraiodide
VI4               
        vanadium(iv) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -29.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Vanadium(IV) iodide
C20H30Cr2I4       
        Cr(III)2(Cp)2I4(0) (KELTAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cr(III)2(Cp)2I4(0) (KELTAW) (Geo)
C20H30Cr2I4       
        Cr(III)2I4cp2 (KELTAW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cr(III)2I4Cp2 (KELTAW)
FeI4              
        Fe(III)I4(-) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Fe(III)I4(-) (Geo)
NiI4              
        ni(ii)i4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetraiodide D4h (Geo)
NiI4              
        nickel(ii) tetraiodide D4h
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Nickel(II) tetraiodide D4h
CuI4              
        CuI4(2-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Copper(II) tetraiodide (Geo)
Cu2I4             
        Cu(I)2I4(2-) (BIYMIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cu(I)2I4(2-) (BIYMIF) (Geo)
Cu2I4             
        Cu(I)2I4(2-) (BIYMIF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cu(I)2I4(2-) (BIYMIF)
ZnI4              
        zn(ii)i4(2-) (bzdazp) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Zn(II)I4(2-) (BZDAZP) (Geo)
ZnI4              
        zn(ii)i4(2-) (bzdazp)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Zn(II)I4(2-) (BZDAZP)
C6H14S2Ga2I4      
        ga(iii)2i4s2 (digzau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)2I4S2 (DIGZAU) (Geo)
C6H14S2Ga2I4      
        ga(iii)2i4s2 (digzau)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)2I4S2 (DIGZAU)
C4H12S6Ga4I4      
        ga(iii)4i4s6 (cifmot) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ga(III)4I4S6 (CIFMOT) (Geo)
C4H12S6Ga4I4      
        ga(iii)4i4s6 (cifmot)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -231.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ga(III)4I4S6 (CIFMOT)
GeI4              
        gei4 (jedxev) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
GeI4 (JEDXEV) (Geo)
GeI4              
        gei4 (jedxev)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
GeI4 (JEDXEV)
GeI4              
        gei4r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Germanium tetraiodide (Geo)
GeI4              
        germanium tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Germanium tetraiodide
C4H4Ge2I4         
        ge2c4i4 (igechd10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ge2C4I4 (IGECHD10) (Geo)
C4H4Ge2I4         
        ge2c4i4 (igechd10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ge2C4I4 (IGECHD10)
ZrI4              
        zirconium tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Zirconium tetraiodide
NbI4              
        nbi4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) tetraiodide, cation (Geo)
NbI4              
        niobium(v) tetraiodide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  146.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) tetraiodide, cation
RhI4              
        rhi4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) tetraiodide (Geo)
RhI4              
        rhodium(v) tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  253.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   10.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhodium(V) tetraiodide
PdI4              
        palladium(ii) tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -68.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -2.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetraiodide
PdI4              
        pd(ii)i4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Palladium(II) tetraiodide (Geo)
CdI4              
        cd(ii)i4(2-) (hibruf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cd(II)I4(2-) (HIBRUF) (Geo)
CdI4              
        cd(ii)i4(2-) (hibruf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cd(II)I4(2-) (HIBRUF)
InI4              
        in(iii)i4(-) (ahomit) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
In(III)I4(-) (AHOMIT) (Geo)
InI4              
        in(iii)i4(-) (ahomit)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
In(III)I4(-) (AHOMIT)
SbI4              
        sb(iii)i4(-) (picoia) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Sb(III)I4(-) (PICOIA) (Geo)
SbI4              
        sb(iii)i4(-) (picoia)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb(III)I4(-) (PICOIA)
Sb2I4             
        sb2i4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2I4
Sb2I4             
        sb2i4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Sb2I4 (Geo)
TeI4              
        te(ii)i4(2-) (damfig) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(II)I4(2-) (DAMFIG) (Geo)
TeI4              
        te(ii)i4(2-) (damfig)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(II)I4(2-) (DAMFIG)
C6H5TeI4          
        te(iv)ci4(-) (ijojas) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)CI4(-) (IJOJAS) (Geo)
C6H5TeI4          
        te(iv)ci4(-) (ijojas)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -46.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)CI4(-) (IJOJAS)
VI5               
        vanadium(v) pentaiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
vanadium(V) pentaiodide
VI5               
        vi5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
vanadium(V) pentaiodide (Geo)
Al2I6             
        Al2I6 r
REF: <B> REF: </B> X-ray analysis.
Aluminum triiodide (Al2I6) (Geo)
Al2I6             
        aluminum triiodide dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Aluminum triiodide dimer
ScI6              
        sc_i6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Scandium(III) hexaiodide (Geo)
TiI6              
        ti_i6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Titanium(IV) hexaiodide (Geo)
VI6               
        v_i6r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Vanadium(V) hexaiodide (Geo)
FeI6              
        fe(iii)i6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Fe(III)I6 d5 (Geo)
CoI6              
        co(iii)i6 d6_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Co(III)I6 d6 (Geo)
YI6               
        yi6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexaiodide (Geo)
YI6               
        yttrium(iii) hexaiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -3.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Yttrium(III) hexaiodide
ZrI6              
        zri6, dianion r
REF: <B> REF: </B> Calculated using the HF 6-31G(d) basis set in Gaussian 03: M.J. Frisch, et. al., Gaussian 03, Gaussian Inc, Pittsburg, (2003).
Zirconium hexaiodide, dianion (Geo)
NbI6              
        nbi6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexaiodide, anion (Geo)
NbI6              
        niobium(v) hexaiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Niobium(V) hexaiodide
In2I6             
        in2i6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium triiodide, dimer
In2I6             
        in2i6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Indium triiodide, dimer (Geo)
SbI6              
        sbi6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -63.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbI6(-)
SbI6              
        sbi6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SbI6(-) (Geo)
TeI6              
        te(iv)i6(2-) (cemfef10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)I6(2-) (CEMFEF10) (Geo)
TeI6              
        te(iv)i6(2-) (cemfef10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)I6(2-) (CEMFEF10)
C6H6Al2TiI8       
        Ti(IV)I4Cp (JOHJOF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(IV)I4Cp (JOHJOF) (Geo)
C9H12Al2TiI8      
        Ti(II)I4(Ar) (TEFCEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ti(II)I4(Ar) (TEFCEM) (Geo)
Te2I10            
        te(iv)i6(2-) (izowav) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Te(IV)I6(2-) (IZOWAV) (Geo)
Te2I10            
        te(iv)i6(2-) (izowav)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Te(IV)I6(2-) (IZOWAV)
Xe                
        xenon, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  309.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Xenon, cation
Xe                
        xenon, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Xenon, atom
LiXe              
        xelir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon Lithium, cation (Geo)
O4Xe              
        xeo4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  153.5 kcal/mol
Xenon tetroxide
O4Xe              
        xeo4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon tetroxide (Geo)
FXe               
        xefr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon fluoride, anion (Geo)
F4Xe              
        XeF4r
REF: <B> REF: </B> X-ray analysis.
Xenon tetrafluoride (Geo)
F4Xe              
        Xenon tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.0 kcal/mol
Xenon tetrafluoride
NaXe              
        xenar
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon sodium, cation (Geo)
ClXe              
        xeclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon chloride, anion (Geo)
KXe               
        xekr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon potassium, cation (Geo)
BrXe              
        xebrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon bromide, anion (Geo)
IXe               
        xeir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Xenon iodide, anion (Geo)
Cs                
        cesium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  108.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Cesium, cation
Cs                
        cesium, 2p(u) - 6s(0)6p(1)
REF: For electronic state 1,2,P(U) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Cesium, 2P(u) - 6s(0)6p(1)
Cs                
        cesium, 2s(g) - 6s(1)6p(0)
REF: For electronic state 1,2,S(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Cesium, 2S(g) - 6s(1)6p(0)
Cs                
        cesium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Cesium, atom
Cs                
        cesium, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cesium, anion
CH3Cs             
        ch3csr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cesium (Geo)
CH3Cs             
        methyl cesium
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   12.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl cesium
C5H5Cs            
        Cs(Cp)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium cyclopentadienide (Geo)
OCs               
        cesium oxide (cso)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium oxide (CsO)
HOCs              
        cesium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    7.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Cesium hydroxide
HOCs              
        csohr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cesium hydroxide (Geo)
BO2Cs             
        csbo2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -168.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
CsBO2
BO2Cs             
        csobo1r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cs-OBO (Geo)
C26H24O2Cs        
        cs(i)(c6)2o2(+) (wivrau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)(C6)2O2(+) (WIVRAU) (Geo)
C26H24O2Cs        
        cs(i)(c6)2o2(+) (wivrau)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(I)(C6)2O2(+) (WIVRAU)
NO2Cs             
        csno2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cesium nitrite (Geo)
NO3Cs             
        cesium nitrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Cesium nitrate
NO3Cs             
        csno3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cesium nitrate (Geo)
H8O4Cs            
        cs(+)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -136.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)4
H8O4Cs            
        cs(+)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)4 (Geo)
C12H24O6Cs        
        cs(i)o6(+) (csthxd) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)O6(+) (CSTHXD) (Geo)
C12H24O6Cs        
        cs(i)o6(+) (csthxd)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(I)O6(+) (CSTHXD)
C17H29O6Cs        
        cs(i)(cp)o6 (qextoc) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)(Cp)O6 (QEXTOC) (Geo)
C17H29O6Cs        
        cs(i)(cp)o6 (qextoc)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -262.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(I)(Cp)O6 (QEXTOC)
C18H36N2O6Cs      
        cs(i)o6n2(+) (cscryp10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)O6N2(+) (CSCRYP10) (Geo)
C18H36N2O6Cs      
        cs(i)o6n2(+) (cscryp10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(I)O6N2(+) (CSCRYP10)
C24H48O12Cs       
        Cs(0)O8 (DUBCIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(0)O8 (DUBCIM) (Geo)
C24H48O12Cs       
        Cs(0)O8 (DUBCIM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -471.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(0)O8 (DUBCIM)
C40H64O12Cs       
        Nonactin-cesium (NONACU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Nonactin-cesium (NONACU) (Geo)
FCs               
        cesium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -85.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    7.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    9.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium fluoride
FCs               
        csfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cesium fluoride (Geo)
H6O3FCs           
        Cs(+)(H2O)3.F
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -271.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.F
H6O3FCs           
        cs(+)(h2o)3.fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.F (Geo)
F4AlCs            
        cesium tetrafluoroaluminate
REF: <B>I.P.:</B>   13.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium tetrafluoroaluminate
O3PCs             
        cspo3r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cesium metaphosphate (Geo)
O4SCs             
        cesium sulfate, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium sulfate, anion
C16H24N2O5S2Cs    
        cs(i)o5s2(+) (rilguo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)O5S2(+) (RILGUO) (Geo)
ClCs              
        cesium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -57.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>   10.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium chloride
ClCs              
        csclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cesium chloride (Geo)
ClCs              
        cesium chloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium chloride, anion
H6O3ClCs          
        Cs(+)(H2O)3.Cl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -247.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.Cl
H6O3ClCs          
        cs(+)(h2o)3.clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.Cl (Geo)
BrCs              
        cesium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   10.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium bromide
BrCs              
        csbrr
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Cesium bromide (Geo)
BrCs              
        cesium bromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -62.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium bromide, anion
H6O3BrCs          
        Cs(+)(H2O)3.Br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -238.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.Br
H6O3BrCs          
        cs(+)(h2o)3.brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.Br (Geo)
ICs               
        cesium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>   11.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    7.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium iodide
ICs               
        csir
REF: <B> REF: </B> J. R. Rusk, W. Gordy, Phys. Rev., 127, 817 (1962); E. Pearson, W. Gordy, Phys. Rev, 177, 52 (1969).
Cesium iodide (Geo)
ICs               
        cesium iodide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium iodide, anion
H6O3ICs           
        Cs(+)(H2O)3.I
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -223.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.I
H6O3ICs           
        cs(+)(h2o)3.ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(+)(H2O)3.I (Geo)
Cs2               
        cesium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    3.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Cesium, dimer
Cs2               
        cscsr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Cesium, dimer (Geo)
Cs2               
        cesium, dimer, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium, dimer, anion
OCs2              
        cesium oxide (cs2o)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium oxide (Cs2O)
H2O2Cs2           
        cesium hydroxide dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -164.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cesium hydroxide dimer
C12H10O2Cs2       
        cs2o2 (elokof)a r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs2O2 (ELOKOF)a (Geo)
C12H10O2Cs2       
        cs2o2 (elokof)a
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -145.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs2O2 (ELOKOF)a
F2Cs2             
        Cs2F2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium fluoride, dimer (Geo)
O4SCs2            
        cesium sulfate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -225.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium sulfate
O4SCs2            
        cs2so4r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Cs2SO4 (Geo)
C16H14S4Cs2       
        cs2s4 (jupqiu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs2S4 (JUPQIU) (Geo)
Cl2Cs2            
        Cesium chloride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -172.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium chloride, dimer
Cl2Cs2            
        Cs2Cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium chloride, dimer (Geo)
Br2Cs2            
        Cesium bromide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium bromide, dimer
Br2Cs2            
        Cs2Br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium bromide, dimer (Geo)
I2Cs2             
        Cesium iodide, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -124.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium iodide, dimer
I2Cs2             
        Cs2I2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cesium iodide, dimer (Geo)
C24H48O12I2Cs2    
        cs(i)o6i2 (xidbuh) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)O6I2 (XIDBUH) (Geo)
C24H48O12I2Cs2    
        cso6i2 (nelmew) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CsO6I2 (NELMEW) (Geo)
C24H48O12I2Cs2    
        CsO6I2 (NELMEW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
CsO6I2 (NELMEW)
I3Cs2             
        cs2i3 anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -181.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Cs2I3 anion
C16H36O4Cs4       
        cs(i)o3 (qqqaws01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cs(I)O3 (QQQAWS01) (Geo)
C16H36O4Cs4       
        cs(i)o3 (qqqaws01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -473.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Cs(I)O3 (QQQAWS01)
Ba                
        barium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  396.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Barium, dication
Ba                
        barium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  164.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Barium, cation
Ba                
        barium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Barium, atom
C8H32N8Ba         
        ba(ii)n6(2+) (bindad10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)N6(2+) (BINDAD10) (Geo)
C8H32N8Ba         
        ba(ii)n8(2+) (sarnaa) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)N8(2+) (SARNAA) (Geo)
OBa               
        baor
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium oxide (Geo)
OBa               
        barium oxide
REF: <B>Dipole:</B>    8.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Barium oxide
C34H70N4O4Ba      
        ba(ii)o4n4 (zutgaw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)O4N4 (ZUTGAW) (Geo)
C12H28O8Ba        
        ba(ii)o8(2+) (keffeg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)O8(2+) (KEFFEG) (Geo)
C10H12N2O8Ba      
        ba(edta)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -686.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Barium EDTA WARNING
C20H40O10Ba       
        ba(ii)o10(2+) (pxcdba) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)O10(2+) (PXCDBA) (Geo)
C12H26N2O13Ba     
        ba(ii)o11 (jawzow) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ba(II)O11 (JAWZOW) (Geo)
FBa               
        bafr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium monofluoride (Geo)
F2Ba              
        baf2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium difluoride (Geo)
SBa               
        barium sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium sulfide
SBa               
        basr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium sulfide (Geo)
ClBa              
        barium monochloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium monochloride
Cl2Ba             
        bacl2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Barium dichloride (Geo)
Cl2Ba             
        barium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -125.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>   10.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Barium dichloride
Br2Ba             
        babr2r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium dibromide (Geo)
Br2Ba             
        barium dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -101.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium dibromide
IBa               
        barium monoiodide
REF: <B>Dipole:</B>    6.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> W. E. Ernst, J. Kaendler, T. Toerring, Chem. Phys. Lett., 123, 243 (1986).
Barium monoiodide
I2Ba              
        bai2r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Barium diiodide (Geo)
I2Ba              
        barium diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Barium diiodide
La                
        lanthanum, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  231.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lanthanum, cation
La                
        lanthanum, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Lanthanum, atom
C3H9La            
        la(me)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl lanthanum (Geo)
C3H9La            
        trimethyl lanthanum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl lanthanum
C15H15La          
        tricyclopentadienyl lanthanum(iii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tricyclopentadienyl lanthanum(III)
C4N4La            
        lanthanum(ii) tetracyanide 2e
REF: For electronic state 1,2,E 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Lanthanum(II) tetracyanide 2E
H18N6La           
        la(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  225.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(II)(NH3)6
H18N6La           
        la(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(II)(NH3)6 (Geo)
C45H33N9La        
        La_(XONXUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XONXUT (Geo)
C76H44N12La       
        La_(ZAZQAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZAZQAS (Geo)
C64H32N16La       
        La_(ZEHTUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZEHTUB (Geo)
C72H40N16La       
        La_(TUPWEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: TUPWEG (Geo)
C27H30B3N18La     
        La_(EGOBAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: EGOBAD (Geo)
C21H27O2La        
        La(III)(Cp)3O (PEWXUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)(Cp)3O (PEWXUK) (Geo)
C26H42N8O2La      
        La_(NEHDAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: NEHDAF (Geo)
C30H44B2N13O3La   
        La_(NAVCOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: NAVCOC (Geo)
C20H40N8O4La      
        La_(PIBGOW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PIBGOW (Geo)
C44H67O5La        
        La_(ZIDSOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZIDSOX (Geo)
C62H55O5La        
        La_(LAPTEB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: LAPTEB10 (Geo)
C24H26N4O5La      
        La_(ZEJFOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZEJFOJ (Geo)
H12O6La           
        la(iii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexaquo (Geo)
H12O6La           
        lanthanum(iii) hexaquo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  283.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexaquo
H12O6La           
        la(ii)(h2o)6 2tg
REF: For electronic state 1,2,TG 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
La(II)(H2O)6 2Tg
H12O6La           
        la(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(II)(H2O)6
H12O6La           
        la(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(II)(H2O)6 (Geo)
C15H21O6La        
        La(III)O8 (AQACAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O8 (AQACAL) (Geo)
C15H23N3O6La      
        La_(XECQEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XECQEB (Geo)
C26H28N8O6La      
        La_(NASTOQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: NASTOQ (Geo)
H43BC36N11O6La    
        La_(RIDROL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: RIDROL (Geo)
C36H40N8O7La      
        La_(OFEGIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: OFEGIP (Geo)
C40H44B2N13O7La   
        La_(RIDQUQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: RIDQUQ (Geo)
C15H25O8La        
        La(III)O8 (AQACAL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -536.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O8 (AQACAL)
C24H20N6O8La      
        La_(MENQOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: MENQOL (Geo)
C32H64N8O8La      
        La_(QAKWEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: QAKWEE (Geo)
H18O9La           
        La_(BUVVIX01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: BUVVIX01 (Geo)
C15H17N5O9La      
        La_(PUHYAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PUHYAS (Geo)
C24H16N7O9La      
        La_(PAFNEP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PAFNEP (Geo)
C35H42N7O9La      
        La_(WAVNAI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: WAVNAI (Geo)
C22H26N9O9La      
        La_(EPAILA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: EPAILA (Geo)
C22H34N2O10La     
        La_(NOHNIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: NOHNIH (Geo)
C13H12N9O10La     
        La_(DUCBOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: DUCBOS (Geo)
C8H24NO11La       
        La_(YUCXAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: YUCXAV (Geo)
C10H18N2O11La     
        La_(ZAMHEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZAMHEA (Geo)
C10H12N5O11La     
        La_(JIJFIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: JIJFIR (Geo)
C17H19N6O11La     
        La_(XAWVUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XAWVUM (Geo)
C12H28N7O11La     
        La_(MILWEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: MILWEJ (Geo)
C23H21N8O11La     
        La_(APBNLA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: APBNLA (Geo)
C13H14N9O11La     
        La_(DUBWEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: DUBWEC (Geo)
C12H18O12La       
        La(III)O9(3-) (PEWJIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O9(3-) (PEWJIK) (Geo)
C12H18O12La       
        La(III)O9(3-) (PEWJIK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -717.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O9(3-) (PEWJIK)
C18H24N4O12La     
        La_(XALSOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XALSOS (Geo)
H8N3O13La         
        La_(GOZBIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: GOZBIG (Geo)
C26H38N5O13La     
        La_(LIWQEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: LIWQEN (Geo)
C28H34N11O13La    
        La_(PUZHOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PUZHOH (Geo)
C20H20O14La       
        La_(ABXALA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ABXALA (Geo)
C8H18N3O14La      
        La(III)O11 (POHDUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O11 (POHDUL) (Geo)
C8H18N3O14La      
        La(III)O11 (POHDUL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -490.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O11 (POHDUL)
C8H18N3O14La      
        La_(BIZTIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: BIZTIN (Geo)
C8H18N3O14La      
        La_(POHDUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: POHDUL (Geo)
C10H20N3O14La     
        La(III)O11 (CABLAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O11 (CABLAS) (Geo)
C10H20N3O14La     
        La(III)O11 (CABLAS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -478.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O11 (CABLAS)
C10H20N3O14La     
        La_(CABLAS01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: CABLAS01 (Geo)
C11H22N3O14La     
        La_(KIXHAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: KIXHAA (Geo)
C14H26N3O14La     
        La_(SIXBIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: SIXBIK (Geo)
C18H28N3O14La     
        La_(HEBFUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: HEBFUP (Geo)
C22H26N3O14La     
        La_(WEHTAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: WEHTAE (Geo)
C10H12N6O14La     
        La_(GOZBEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: GOZBEC (Geo)
C15H21O15La       
        La_(XEMNUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XEMNUY (Geo)
C12H24N3O15La     
        La_(LANITA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: LANITA (Geo)
C10H26N5O15La     
        La_(ZULFOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZULFOB (Geo)
C30H60N7O15La     
        La_(BEQPOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: BEQPOC (Geo)
N6O18La           
        La_(FIVCIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: FIVCIW (Geo)
C30H33N12O24La    
        La_(GOJQAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: GOJQAX (Geo)
FLa               
        lafr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) fluoride (Geo)
FLa               
        lanthanum(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) fluoride
OFLa              
        lanthanum(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    6.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) oxide fluoride
OFLa              
        laofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) oxide fluoride (Geo)
F3La              
        laf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) trifluoride (Geo)
F3La              
        lanthanum(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -288.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) trifluoride
F4La              
        la(iii)f4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetrafluoride (Geo)
F4La              
        lanthanum(iii) tetrafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -477.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lanthanum(III) tetrafluoride, anion
F6La              
        laf6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexafluoride (Geo)
F6La              
        lanthanum(iii) hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -388.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexafluoride
C21H17O9F18La     
        La_(ZIQXIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZIQXIG (Geo)
C22H36N5O17P2La   
        La_(GIMMIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: GIMMIY (Geo)
C39H39N3O12P3La   
        La_(SUXLIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: SUXLIG (Geo)
C12H32N3O23P4La   
        La_(QUBWIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: QUBWIT (Geo)
C76H68N3O8P6La    
        La_(FOPJOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: FOPJOJ (Geo)
C41H44B2N12O7F3SLa
        La_(RIDSIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: RIDSIG (Geo)
C19H38N8O8F3SLa   
        La_(PIRSEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PIRSEO (Geo)
C22H43N3O10F3SLa  
        La_(HELHOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: HELHOV (Geo)
C2H14N2O7S2La     
        La_(GULFOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: GULFOI (Geo)
C27H30N9S3La      
        La_(ZUWFOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZUWFOM (Geo)
C27H32N9OS3La     
        La_(CEFQOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: CEFQOT (Geo)
C29H38N5O4S3La    
        La_(XERCAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: XERCAY (Geo)
C43H46N3O13S3La   
        La_(FICJEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: FICJEG (Geo)
C8H24N3O13S4La    
        La_(DMSOLA01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: DMSOLA01 (Geo)
C13H30N3O2S8La    
        La(III)S6O2 (TEPSOW01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)S6O2 (TEPSOW01) (Geo)
ClLa              
        laclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) chloride (Geo)
ClLa              
        lanthanum(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   23.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) chloride
OClLa             
        lanthanum(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    7.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) oxide chloride
OClLa             
        laoclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) oxide chloride (Geo)
C16H32N2O5Cl2La   
        La(III)O5N2Cl2(+) (TESQOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O5N2Cl2(+) (TESQOX) (Geo)
C16H32N2O5Cl2La   
        La(III)O5N2Cl2(+) (TESQOX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -237.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O5N2Cl2(+) (TESQOX)
C6H24N12O6Cl2La   
        La(III)O6Cl2(+) (SEZFAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O6Cl2(+) (SEZFAE) (Geo)
C6H24N12O6Cl2La   
        La(III)O6Cl2(+) (SEZFAE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -426.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O6Cl2(+) (SEZFAE)
Cl3La             
        lacl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) trichloride (Geo)
Cl3La             
        lanthanum(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) trichloride
C9H20O5Cl3La      
        La(III)O5Cl3 (WIJGOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O5Cl3 (WIJGOL) (Geo)
C9H20O5Cl3La      
        La(III)O5Cl3 (WIJGOL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -423.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O5Cl3 (WIJGOL)
C10H20O5Cl3La     
        La(III)O5Cl3 (YICCES) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O5Cl3 (YICCES) (Geo)
C10H20O5Cl3La     
        La(III)O5Cl3 (YICCES)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -410.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)O5Cl3 (YICCES)
Cl4La             
        la(iii)cl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetrachloride (Geo)
Cl4La             
        lanthanum(iii) tetrachloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -299.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lanthanum(III) tetrachloride, anion
Cl4La             
        lanthanum(iii) tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -303.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetrachloride
Cl6La             
        lacl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexachloride (Geo)
Cl6La             
        lanthanum(iii) hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -266.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexachloride
BrLa              
        labrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) bromide (Geo)
Br3La             
        labr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tribromide (Geo)
Br3La             
        lanthanum(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tribromide
Br4La             
        la(iii)br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetrabromide (Geo)
Br4La             
        lanthanum(iii) tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -258.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetrabromide
C6H14O3Br4La      
        Dibromo-bis(diglyme-O,O',O'')-lanthanum(iii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) in RIGYUB (Geo)
Br6La             
        labr6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexabromide (Geo)
Br6La             
        lanthanum(iii) hexabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -219.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexabromide
ILa               
        lair
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(I) iodide (Geo)
C16H22O2ILa       
        La(III)(Cp)2O2I (WELPAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)(Cp)2O2I (WELPAE) (Geo)
C16H22O2ILa       
        La(III)(Cp)2O2I (WELPAE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -135.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
La(III)(Cp)2O2I (WELPAE)
C16H32O4I3La      
        La(III)O4I3 (RONMEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
La(III)O4I3 (RONMEM) (Geo)
I4La              
        la(iii)i4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetraiodide (Geo)
I4La              
        lanthanum(iii) tetraiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -187.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) tetraiodide
I6La              
        lai6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexaiodide (Geo)
I6La              
        lanthanum(iii) hexaiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -137.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum(III) hexaiodide
La2               
        la2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum, dimer (Geo)
La2               
        lanthanum, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   71.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lanthanum, dimer
C48H46N4O12La2    
        La_(EBEGOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: EBEGOH (Geo)
C54H58N4O12La2    
        La_(PUWZIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: PUWZIQ (Geo)
C66H46N4O12La2    
        La_(HUFQOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: HUFQOO (Geo)
C38H26N4O14La2    
        La_(TEQBOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: TEQBOG (Geo)
C48H36N6O14La2    
        La_(QAPXAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: QAPXAG (Geo)
C18H14O16La2      
        La_(TEQBIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: TEQBIA (Geo)
C12H44N4O16La2    
        La_(YIVZIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: YIVZIM (Geo)
C36H32N6O16La2    
        La_(ALANIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ALANIC (Geo)
C16H28O18La2      
        La_(CUMCES) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: CUMCES (Geo)
C20H38N4O18La2    
        La_(HETALA11) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: HETALA11 (Geo)
C42H40N6O20La2    
        La_(ZEQVUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZEQVUM (Geo)
C74H70N4O24La2    
        La_(SUZXIU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: SUZXIU (Geo)
C44H84F2Si8La2    
        La(III)(Cp)2F2_(HINKAQ)r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis((mu-2-Fluorido)-(h5-1,3-bis(trimethylsilyl)-cyclopentadienyl)-lanthanum(iii) (Geo)
Cl7La2            
        dilanthanum heptachloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -523.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dilanthanum heptachloride, anion
Cl7La2            
        la2cl7r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dilanthanum heptachloride (Geo)
C32H20N4O14Cl18La2
        La_(ZEWYOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lanthanum complex, CCDC: ZEWYOP (Geo)
C45H33N9Ce        
        Ce_(XONYAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: XONYAA (Geo)
C23H27B2N12O2Ce   
        Ce_(GIFCUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: GIFCUT (Geo)
C23H27B2N12O2Ce   
        Ce_(GIFCUT10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: GIFCUT10 (Geo)
C27H27N4O3Ce      
        Ce_(MIPTAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: MIPTAG (Geo)
C39H51N4O3Ce      
        Ce_(GACJIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: GACJIE (Geo)
C22H30N14O4Ce     
        Ce_(APSBCE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: APSBCE (Geo)
C27H11N2O6Ce      
        Ce_(PEKWEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: PEKWEH (Geo)
C38H26N12O6Ce     
        Ce_(LIFHUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: LIFHUD (Geo)
C22H28N8O7Ce      
        Ce_(FILKEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: FILKEQ (Geo)
C8H26O9Ce         
        Ce_(GINNUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: GINNUM (Geo)
C24H21N10O9Ce     
        Ce_(VAPCAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: VAPCAQ (Geo)
C16H24N11O9Ce     
        Ce_(ZUNMAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: ZUNMAW (Geo)
C17H19N6O11Ce     
        Ce_(TIJCIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: TIJCIY (Geo)
C26H22N9O11Ce     
        Ce_(HIXWEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: HIXWEQ (Geo)
C10H10N10O12Ce    
        Ce_(HUMDOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: HUMDOI (Geo)
C8H20N3O13Ce      
        Ce_(JAPPUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: JAPPUL (Geo)
C12H24N5O13Ce     
        Ce_(JEXXOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: JEXXOZ (Geo)
C10H12N6O14Ce     
        Ce_(BPNACE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: BPNACE (Geo)
C12H12O15Ce       
        Ce_(HURRAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: HURRAN (Geo)
C12H12O15Ce       
        Ce_(OXDACE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: OXDACE (Geo)
C12H24N3O15Ce     
        Ce_(VAKJAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: VAKJAS (Geo)
H2N5O16Ce         
        Ce_(XOLMAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: XOLMAM (Geo)
C32H40O8F12Ce     
        Ce_(NOJTAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: NOJTAH (Geo)
C32H40O8F12Ce     
        Ce_(NOJTEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: NOJTEL (Geo)
C24H24O12F12Ce    
        Ce_(PUTQAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: PUTQAW (Geo)
C36H63N6Si3Ce     
        Ce_(TADKEP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: TADKEP (Geo)
C66H69O6Si3Ce     
        Ce_(KEGVEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: KEGVEX (Geo)
C12H44O8P4Ce      
        Ce_(AFURUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: AFURUO (Geo)
C50H44N3O13P4Ce   
        Ce_(UKAPEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: UKAPEB (Geo)
C29H38N5O4S3Ce    
        Ce_(HIDLUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: HIDLUB (Geo)
C11H20N3O6S3Ce    
        Ce_(PIDBAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: PIDBAF (Geo)
H6O13S4Ce         
        Ce_(GAPFIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: GAPFIM (Geo)
C48H40N3O13S4Ce   
        Ce_(FUHFEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: FUHFEZ (Geo)
C50H74B4N20O2Ce2  
        Ce_(VACMUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: VACMUI (Geo)
C54H114O6Ce2      
        Ce_(KIPLEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: KIPLEA (Geo)
C60H126O6Ce2      
        Ce_(SOZLUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: SOZLUO (Geo)
C56H48N6O14Ce2    
        Ce_(XEXCUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: XEXCUY (Geo)
C16H28O18Ce2      
        Ce_(CUMCIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: CUMCIW (Geo)
C42H34O20Cl12Ce2  
        Ce_(BABZIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Cerium complex, CCDC: BABZIN (Geo)
C18H27N9Pr        
        Pr_(GIWWEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: GIWWEO (Geo)
C48H36N12Pr       
        Pr_(NPYPRP10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: NPYPRP10 (Geo)
C64H32N16Pr       
        Pr_(KOBRUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: KOBRUO (Geo)
C27H30B3N18Pr     
        Pr_(RUGNOW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: RUGNOW (Geo)
C27H27N4O3Pr      
        Pr_(MIPTEK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: MIPTEK (Geo)
C44H67O5Pr        
        Pr_(POGWIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: POGWIR (Geo)
C45H82N9O5Pr      
        Pr_(YOTYUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: YOTYUB (Geo)
C27H29N2O6Pr      
        Pr_(PELGOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: PELGOC (Geo)
C16H38N2O7Pr      
        Pr_(VELRUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: VELRUZ (Geo)
C34H34N5O7Pr      
        Pr_(ZULRED) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ZULRED (Geo)
C31H30N8O7Pr      
        Pr_(KAWBIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: KAWBIT (Geo)
C15H25O8Pr        
        Pr_(CAZGUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: CAZGUF (Geo)
H18O9Pr           
        Pr_(BUVWIY01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: BUVWIY01 (Geo)
C20H20N5O9Pr      
        Pr_(BAFYOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: BAFYOX (Geo)
C16H18N7O9Pr      
        Pr_(KAHGEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: KAHGEF (Geo)
C24H16N7O9Pr      
        Pr_(ECABAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ECABAL (Geo)
C18H33N6O10Pr     
        Pr_(FEDYAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: FEDYAO (Geo)
C13H12N9O10Pr     
        Pr_(DUCHAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: DUCHAK (Geo)
C10H18N2O11Pr     
        Pr_(BIFYUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: BIFYUK (Geo)
C18H32N11O11Pr    
        Pr_(QIMRIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: QIMRIN (Geo)
C12H24N2O12Pr     
        Pr_(QOZVEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: QOZVEG (Geo)
C6H24O13Pr        
        Pr_(XOKYIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: XOKYIF (Geo)
C12H16N3O13Pr     
        Pr_(FATWOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: FATWOM (Geo)
C12H24N5O13Pr     
        Pr_(JEXXUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: JEXXUF (Geo)
C10H20N3O14Pr     
        Pr_(XAVWUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: XAVWUM (Geo)
C13H26N3O14Pr     
        Pr_(PEHXIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: PEHXIJ (Geo)
C22H26N3O14Pr     
        Pr_(RUGQUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: RUGQUF (Geo)
C8H20O15Pr        
        Pr_(QOVXII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: QOVXII (Geo)
C12H24N3O15Pr     
        Pr_(SERWOB01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: SERWOB01 (Geo)
C22H28N5O16Pr     
        Pr_(HEDKAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: HEDKAC (Geo)
C8H12N16O16Pr     
        Pr_(QISQEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: QISQEO (Geo)
C12H16N6O20Pr     
        Pr_(LEJSOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: LEJSOI (Geo)
C42H75N6O3Si6Pr   
        Pr_(KUSXUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: KUSXUR (Geo)
C50H46N5O21P4Pr   
        Pr_(ZIFYOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ZIFYOC (Geo)
C12H32N3O23P4Pr   
        Pr_(RASROS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: RASROS (Geo)
C22H36N3O23P4Pr   
        Pr_(POPJAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: POPJAF (Geo)
C72H60N3O6P6Pr    
        Pr_(ZAXRUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ZAXRUL (Geo)
C75H66N3O7P6Pr    
        Pr_(ZAXSEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ZAXSEW (Geo)
C7H20NO11SPr      
        Pr_(FAGYIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: FAGYIW (Geo)
C20H26O12S2Pr     
        Pr_(DIYMUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: DIYMUT (Geo)
C15H30N6O9F9S3Pr  
        Pr_(EFUJEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: EFUJEU (Geo)
C48H40N3O13S4Pr   
        Pr_(DORDIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: DORDIX (Geo)
C50H69N4O12Pr2    
        Pr_(ZOSGUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ZOSGUJ (Geo)
C32H28N6O14Pr2    
        Pr_(PEHHIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: PEHHIP (Geo)
C52H36N6O14Pr2    
        Pr_(QOBBIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: QOBBIS (Geo)
C4H30O16Pr2       
        Pr_(JERWOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: JERWOS (Geo)
C16H34N8O16Pr2    
        Pr_(ACURLB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: ACURLB (Geo)
C16H28O18Pr2      
        Pr_(CUMCOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: CUMCOC (Geo)
C30H42N8O18Pr2    
        Pr_(HEDBOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: HEDBOH (Geo)
C20H32N8O20Pr2    
        Pr_(XIZRAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: XIZRAZ (Geo)
C24H30N4O6F36Pr2  
        Pr_(PAJJIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: PAJJIT (Geo)
C42H34O20Cl12Pr2  
        Pr_(BABZOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Praseodymium complex, CCDC: BABZOT (Geo)
C25H37Nd          
        Nd_(QEBJIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QEBJIQ (Geo)
C20H20NNd         
        Nd_(FIMFEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: FIMFEM (Geo)
C14H39N9Nd        
        Nd_(BILSIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BILSIY (Geo)
C45H33N9Nd        
        Nd_(XONYII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: XONYII (Geo)
C30H42N11Nd       
        Nd_(LUDQIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: LUDQIK (Geo)
C34H50B2N14Nd     
        Nd_(NAVCIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: NAVCIW (Geo)
C20H27O2Nd        
        Nd_(MEDMIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: MEDMIR (Geo)
C38H61O2Nd        
        Nd_(WEFPUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: WEFPUS (Geo)
C36H39O3Nd        
        Nd_(VIVBOR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: VIVBOR (Geo)
C27H27N4O3Nd      
        Nd_(MIPTIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: MIPTIO (Geo)
C57H57N6O3Nd      
        Nd_(WEFVUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: WEFVUY (Geo)
C49H77O4Nd        
        Nd_(QAYWOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QAYWOC (Geo)
C72H52O4Nd        
        Nd_(ROMXIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: ROMXIA (Geo)
C58H49O5Nd        
        Nd_(RIJSEI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: RIJSEI (Geo)
C39H48N9O6Nd      
        Nd_(CANBOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: CANBOI (Geo)
C20H18N5O8Nd      
        Nd_(BAFYUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BAFYUD (Geo)
C51H43N6O8Nd      
        Nd_(HEBCIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: HEBCIA (Geo)
C56H53N6O8Nd      
        Nd_(XIPKIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: XIPKIQ (Geo)
H18O9Nd           
        Nd_(BUVWOE01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BUVWOE01 (Geo)
C12H30O9Nd        
        Nd_(NATPAZ01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: NATPAZ01 (Geo)
C20H20N7O9Nd      
        Nd_(GUHJAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: GUHJAU (Geo)
C13H16N8O9Nd      
        Nd_(DUCMAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: DUCMAP (Geo)
C12H30N9O9Nd      
        Nd_(NIPREJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: NIPREJ (Geo)
C21H29N6O10Nd     
        Nd_(YENKOR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: YENKOR (Geo)
C21H29N10O10Nd    
        Nd_(SUXCAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: SUXCAP (Geo)
C10H18N2O11Nd     
        Nd_(ZAMHIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: ZAMHIE (Geo)
C14H20N3O11Nd     
        Nd_(QAJHEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QAJHEO (Geo)
C12H24N2O12Nd     
        Nd_(QOZVIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QOZVIK (Geo)
C12H24N2O12Nd     
        Nd_(QOZWIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QOZWIL (Geo)
C21H9N3O12Nd      
        Nd_(OBELUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: OBELUC (Geo)
C30H57N6O12Nd     
        Nd_(TUPYOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: TUPYOS (Geo)
C16H18N9O12Nd     
        Nd_(RICNOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: RICNOG (Geo)
C33H36N9O12Nd     
        Nd_(ANTNND10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: ANTNND10 (Geo)
C6H24O13Nd        
        Nd_(CAHJAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: CAHJAX (Geo)
H8N3O13Nd         
        Nd_(FUCRAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: FUCRAW (Geo)
C12H16N3O13Nd     
        Nd_(SOKBAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: SOKBAV (Geo)
C3H13N4O13Nd      
        Nd_(SOTXEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: SOTXEE (Geo)
C17H22N5O13Nd     
        Nd_(RIMQIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: RIMQIN (Geo)
C2H12N7O13Nd      
        Nd_(FIBXET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: FIBXET (Geo)
C12H16N7O13Nd     
        Nd_(SUCRIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: SUCRIR (Geo)
C8H18N3O14Nd      
        Nd_(BAWDIM10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BAWDIM10 (Geo)
C8H18N3O14Nd      
        Nd_(RUGRAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: RUGRAM (Geo)
C12H12O15Nd       
        Nd_(FUHQII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: FUHQII (Geo)
C12H24N3O15Nd     
        Nd_(HOXNND01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: HOXNND01 (Geo)
H2N5O16Nd         
        Nd_(BEXQIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BEXQIE (Geo)
C22H28N5O16Nd     
        Nd_(YURMUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: YURMUT (Geo)
C12H16N6O20Nd     
        Nd_(LEJSUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: LEJSUO (Geo)
C31H50N3OSi3Nd    
        Nd_(YOGRIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: YOGRIV (Geo)
C30H48N3O3Si3Nd   
        Nd_(OFONIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: OFONIG (Geo)
C45H54N3O3Si3Nd   
        Nd_(OFONUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: OFONUS (Geo)
C36H69Si6Nd       
        Nd_(WOFMOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: WOFMOT (Geo)
C31H71OSi6Nd      
        Nd_(IMACAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: IMACAA (Geo)
C20H58N3O2Si6Nd   
        Nd_(YIBSIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: YIBSIL (Geo)
C33H31N4O12P2Nd   
        Nd_(RAMXAE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: RAMXAE (Geo)
C36H44N5O13P2Nd   
        Nd_(DODVAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: DODVAT (Geo)
C18H42N5O18P2Nd   
        Nd_(HERWAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: HERWAC (Geo)
C36H78O3P3Nd      
        Nd_(JACPIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: JACPIM (Geo)
C12H32N3O23P4Nd   
        Nd_(QUBWOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QUBWOZ (Geo)
C72H60N3P6Nd      
        Nd_(AGUFOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: AGUFOX (Geo)
C39H31OSNd        
        Nd_(HODDEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: HODDEJ (Geo)
C7H20NO11SNd      
        Nd_(TAZYOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: TAZYOI (Geo)
C29H32NOS2Nd      
        Nd_(MOCFAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: MOCFAL (Geo)
C14H26O13F6S2Nd   
        Nd_(QOZWAD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QOZWAD (Geo)
C74H60O10F6P4S2Nd 
        Nd_(MINLIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: MINLIE (Geo)
C48H40N3O13S4Nd   
        Nd_(FAHFID) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: FAHFID (Geo)
C34H58ClNd        
        Nd_(ELENOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: ELENOY (Geo)
C18H28N2ClNd      
        Nd_(WAGWIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: WAGWIK (Geo)
C26H28O2ClNd      
        Nd_(NUFPUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: NUFPUZ (Geo)
C28H30O2ClNd      
        Nd_(AGUVIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: AGUVIH (Geo)
C22H42Si4Cl2Nd    
        Nd_(BOKPEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: BOKPEW (Geo)
C30H16N4O6Cl9Nd   
        Nd_(YODYEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: YODYEV (Geo)
C23H33NSiINd      
        Nd_(WIPLUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: WIPLUC (Geo)
C52H62Nd2         
        Nd_(TAZJEJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: TAZJEJ (Geo)
C36H54O2Nd2       
        Nd_(PAPMIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: PAPMIC (Geo)
C38H58N12O2Nd2    
        Nd_(JIRHAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: JIRHAT (Geo)
C28H42O4Nd2       
        Nd_(GUQFIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: GUQFIH (Geo)
C46H46O4Nd2       
        Nd_(NIKLEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: NIKLEY (Geo)
C48H36N6O14Nd2    
        Nd_(XIFMAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: XIFMAA (Geo)
C36H32N6O16Nd2    
        Nd_(QQQCGM01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: QQQCGM01 (Geo)
C44H54O2S2Nd2     
        Nd_(MOCDOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: MOCDOX (Geo)
C28H52O4Cl2Nd2    
        Nd_(SUQSEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Neodymium complex, CCDC: SUQSEC (Geo)
C30H48N6Sm        
        Sm_(NUQYUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: NUQYUT (Geo)
C40H32N8Sm        
        Sm_(XEPLAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XEPLAF (Geo)
C80H62N8Sm        
        Sm_(YUBPAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: YUBPAM (Geo)
C30H44B2N12Sm     
        Sm_(HARNUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: HARNUJ (Geo)
C24H28B3N16Sm     
        Sm_(JAQNOE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: JAQNOE (Geo)
C64H32N16Sm       
        Sm_(QOCKIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: QOCKIC (Geo)
C35H48B2N13OSm    
        Sm_(QIHKAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: QIHKAT (Geo)
C27H27N4O3Sm      
        Sm_(XEXJAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XEXJAL (Geo)
C57H75N6O3Sm      
        Sm_(ZALDUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: ZALDUL (Geo)
C44H67O5Sm        
        Sm_(NAFKIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: NAFKIO (Geo)
C40H67N2O6Sm      
        Sm_(XAXYAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XAXYAW (Geo)
C21H27N3O6Sm      
        Sm_(QIPQOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: QIPQOV (Geo)
C15H25O8Sm        
        Sm_(CAZHAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: CAZHAM (Geo)
C37H67O8Sm        
        Sm_(YEYLAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: YEYLAP (Geo)
C15H25N4O8Sm      
        Sm_(NOWTUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: NOWTUO (Geo)
C8H20N12O8Sm      
        Sm_(FUJYEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: FUJYEO (Geo)
H18O9Sm           
        Sm_(BUVWUK01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: BUVWUK01 (Geo)
C6H24O9Sm         
        Sm_(KUYBAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: KUYBAH (Geo)
C8H26O9Sm         
        Sm_(GINPEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: GINPEY (Geo)
C14H14N2O9Sm      
        Sm_(CORKEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: CORKEZ (Geo)
C21H27N6O9Sm      
        Sm_(YENHOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: YENHOO (Geo)
C18H14N7O9Sm      
        Sm_(LUHFEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: LUHFEZ (Geo)
C24H16N7O9Sm      
        Sm_(ECABIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: ECABIT (Geo)
C13H10N9O10Sm     
        Sm_(DUCHEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: DUCHEO (Geo)
C18H14N9O10Sm     
        Sm_(KIWROX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: KIWROX (Geo)
C10H18N2O11Sm     
        Sm_(NSMEDT01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: NSMEDT01 (Geo)
H6N3O12Sm         
        Sm_(QALFAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: QALFAK (Geo)
C30H57N6O12Sm     
        Sm_(MOXJEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: MOXJEO (Geo)
C15H11N7O12Sm     
        Sm_(JIZVOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: JIZVOD (Geo)
C12H12O15Sm       
        Sm_(FUHQOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: FUHQOO (Geo)
C38H30N11O25Sm    
        Sm_(XOWGAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XOWGAR (Geo)
C30H27N3O3F15Sm   
        Sm_(FINDOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: FINDOV (Geo)
C27H19N3O7F18Sm   
        Sm_(XIVFIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XIVFIR (Geo)
C31H35N3OF15Si3Sm 
        Sm_(WOCNIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: WOCNIL (Geo)
C20H58N3O2Si6Sm   
        Sm_(XAGVOQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XAGVOQ (Geo)
C29H46N6O7F3SSm   
        Sm_(XILGOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XILGOO (Geo)
C12H20N4O4S4Sm    
        Sm_(GUPHUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: GUPHUU (Geo)
C32H16O8F12S4Sm   
        Sm_(XOGYOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: XOGYOH (Geo)
C19H24N4O4S3ClSm  
        Sm_(HAWMUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: HAWMUN (Geo)
C27H24N4O3Cl3Sm   
        Sm_(ADELAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: ADELAW (Geo)
C20H40O5I2Sm      
        Sm_(DOXFUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: DOXFUR (Geo)
C40H62N20O2Sm2    
        Sm_(WIGVOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: WIGVOX (Geo)
C54H54N8O6Sm2     
        Sm_(HAPMEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: HAPMEQ (Geo)
C56H42N4O12Sm2    
        Sm_(MEWGOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: MEWGOK (Geo)
C66H46N4O12Sm2    
        Sm_(LIXDUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: LIXDUR (Geo)
C12H26O14Sm2      
        Sm_(QQQEMA01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: QQQEMA01 (Geo)
C12H26O16Sm2      
        Sm_(SOXKAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: SOXKAR (Geo)
C36H32N6O16Sm2    
        Sm_(SMNICD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: SMNICD (Geo)
C16H28O18Sm2      
        Sm_(CUMDAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: CUMDAP (Geo)
C42H42O24Sm2      
        Sm_(COSLEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Samarium complex, CCDC: COSLEB (Geo)
C72H88N8Eu        
        Eu_(GAPRUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: GAPRUK (Geo)
C48H42N14Eu       
        Eu_(HAZGAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: HAZGAQ (Geo)
C27H30B3N18Eu     
        Eu_(EGOBEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: EGOBEH (Geo)
C23H27B2N12O2Eu   
        Eu_(XICHIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XICHIA (Geo)
C33H31B2N12O2Eu   
        Eu_(XICHOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XICHOG (Geo)
C26H27B2N12O3Eu   
        Eu_(ZUCCIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZUCCIJ (Geo)
C26H32N6O4Eu      
        Eu_(KIHSEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: KIHSEZ (Geo)
C26H32N6O4Eu      
        Eu_(LAPJAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LAPJAN (Geo)
C16H34N8O5Eu      
        Eu_(ZACXAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZACXAC (Geo)
C48H67N8O5Eu      
        Eu_(TUQTOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: TUQTOO (Geo)
C40H70NO6Eu       
        Eu_(QHDOEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QHDOEU (Geo)
C27H29N2O6Eu      
        Eu_(ACPNEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ACPNEU (Geo)
C43H67N2O6Eu      
        Eu_(TMHPEU10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: TMHPEU10 (Geo)
C55H44N2O6Eu      
        Eu_(LELRUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LELRUP (Geo)
C57H41N2O6Eu      
        Eu_(JAXXOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JAXXOV (Geo)
C69H56N15O7Eu     
        Eu_(QIGJAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QIGJAR (Geo)
C40H36O8Eu        
        Eu_(PIEUAC01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: PIEUAC01 (Geo)
C60H44O8Eu        
        Eu_(XIWTUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XIWTUS (Geo)
C20H18N5O8Eu      
        Eu_(BAFZEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: BAFZEO (Geo)
C30H24N5O8Eu      
        Eu_(YUXREO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: YUXREO (Geo)
C13H14N8O8Eu      
        Eu_(DUCNAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: DUCNAQ (Geo)
C32H64N8O8Eu      
        Eu_(QAKWUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QAKWUU (Geo)
H18O9Eu           
        Eu_(BUVXAR11) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: BUVXAR11 (Geo)
C6H22O9Eu         
        Eu_(FUXPOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FUXPOD (Geo)
C8H26O9Eu         
        Eu_(GINPIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: GINPIC (Geo)
C10H28O9Eu        
        Eu_(HANBIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: HANBIH (Geo)
C16H26N4O9Eu      
        Eu_(CEXKUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: CEXKUL (Geo)
C16H26N4O9Eu      
        Eu_(CEXKUL01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: CEXKUL01 (Geo)
C15H17N5O9Eu      
        Eu_(PUHYEW01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: PUHYEW01 (Geo)
C60H38N5O9Eu      
        Eu_(YEZFAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: YEZFAK (Geo)
C24H16N7O9Eu      
        Eu_(ECABOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ECABOZ (Geo)
C12H26NO10Eu      
        Eu_(FOCQOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FOCQOD (Geo)
C12H24N4O10Eu     
        Eu_(DIWNOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: DIWNOM (Geo)
C22H21N8O10Eu     
        Eu_(JUGBUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JUGBUI (Geo)
C10H18N2O11Eu     
        Eu_(ZAMHOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZAMHOK (Geo)
C42H58N6O11Eu     
        Eu_(WAVNUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: WAVNUC (Geo)
C12H24N2O12Eu     
        Eu_(FOCREU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FOCREU (Geo)
C12H24N3O12Eu     
        Eu_(VUSGOF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: VUSGOF (Geo)
C21H9N3O12Eu      
        Eu_(SOPFUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: SOPFUY (Geo)
C6H14N3O13Eu      
        Eu_(CEYRON) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: CEYRON (Geo)
C24H24N7O13Eu     
        Eu_(GACJOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: GACJOJ (Geo)
C22H36N13O13Eu    
        Eu_(QIMREJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QIMREJ (Geo)
C8H13O14Eu        
        Eu_(KELNOE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: KELNOE (Geo)
C10H20N3O14Eu     
        Eu_(BEKWUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: BEKWUJ (Geo)
C6H13N12O14Eu     
        Eu_(PITCUQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: PITCUQ (Geo)
C12H12O15Eu       
        Eu_(BAPXAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: BAPXAR (Geo)
C12H12O15Eu       
        Eu_(DOFXIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: DOFXIF (Geo)
N5O15Eu           
        Eu_(PHASEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: PHASEU (Geo)
C30H42N7O15Eu     
        Eu_(XIHQIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XIHQIO (Geo)
H2N5O16Eu         
        Eu_(WELBUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: WELBUK (Geo)
C12H30N3O18Eu     
        Eu_(QALFEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QALFEO (Geo)
N6O18Eu           
        Eu_(SUXXIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: SUXXIS (Geo)
C12H16N6O20Eu     
        Eu_(LEJTAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LEJTAV (Geo)
C23H21N10O25Eu    
        Eu_(QIQHAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QIQHAZ (Geo)
C36H31N6O8F9Eu    
        Eu_(KAKPAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: KAKPAN (Geo)
C44H32O8F12Eu     
        Eu_(MASKAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MASKAS (Geo)
C21H17O9F18Eu     
        Eu_(KAFDOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: KAFDOK (Geo)
C38H36N3O12P2Eu   
        Eu_(GEBYAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: GEBYAN (Geo)
C51H30O8F21P2Eu   
        Eu_(MIHNOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MIHNOG (Geo)
C12H32N3O23P4Eu   
        Eu_(QUBWUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QUBWUF (Geo)
C29H46N6O7F3SEu   
        Eu_(XILGII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XILGII (Geo)
C33H40N4O10F3SEu  
        Eu_(LOWBEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LOWBEE (Geo)
C14H26O12S2Eu     
        Eu_(QALFOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QALFOY (Geo)
C14H26O13F6S2Eu   
        Eu_(FOCQUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FOCQUJ (Geo)
C24H28N2O15F6S2Eu 
        Eu_(NOHLUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: NOHLUR (Geo)
C25H26N9S3Eu      
        Eu_(KIFKOZ02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: KIFKOZ02 (Geo)
C29H38N5O4S3Eu    
        Eu_(WOMCIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: WOMCIK (Geo)
C60H42O8F9P2S3Eu  
        Eu_(SABHIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: SABHIM (Geo)
C32H16O8F12S4Eu   
        Eu_(CIRKET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: CIRKET (Geo)
C28H22N4O6Cl4Eu   
        Eu_(ZEXJUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZEXJUH (Geo)
C28H20N4O6Cl6Eu   
        Eu_(YODYIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: YODYIZ (Geo)
C58H83N5O4Eu2     
        Eu_(JOYGUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JOYGUZ (Geo)
C52H66N10O4Eu2    
        Eu_(JOYDUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JOYDUW (Geo)
C50H50B4N24O4Eu2  
        Eu_(XICHUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XICHUM (Geo)
C40H48N6O8Eu2     
        Eu_(QECGOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: QECGOU (Geo)
C44H66O10Eu2      
        Eu_(NUXHIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: NUXHIX (Geo)
C66H54N4O12Eu2    
        Eu_(XIWTAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XIWTAY (Geo)
C68H58N4O12Eu2    
        Eu_(ZIDCUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZIDCUK (Geo)
C72H58N4O12Eu2    
        Eu_(YICSEI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: YICSEI (Geo)
C48H52N8O12Eu2    
        Eu_(ZESSUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: ZESSUL (Geo)
C62H52N10O12Eu2   
        Eu_(TOKMUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: TOKMUB (Geo)
C42H34N8O14Eu2    
        Eu_(NIGWUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: NIGWUV (Geo)
C12H26O16Eu2      
        Eu_(XECLEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XECLEW (Geo)
C6H40N4O16Eu2     
        Eu_(JUCZIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JUCZIQ (Geo)
C6H42N4O16Eu2     
        Eu_(JUDBOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: JUDBOZ (Geo)
C12H28O17Eu2      
        Eu_(DOPCEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: DOPCEQ (Geo)
C16H30O18Eu2      
        Eu_(XECLIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: XECLIA (Geo)
C28H40N4O18Eu2    
        Eu_(FETGUG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FETGUG (Geo)
C54H34N4O18Eu2    
        Eu_(LUHFUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LUHFUP (Geo)
C68H58N4O18Eu2    
        Eu_(MEBDUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MEBDUS (Geo)
C40H28N6O18Eu2    
        Eu_(MOYJUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MOYJUF (Geo)
C44H28N6O18Eu2    
        Eu_(LUHGAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: LUHGAW (Geo)
C56H44N6O18Eu2    
        Eu_(MUHROW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MUHROW (Geo)
C60H52N6O22Eu2    
        Eu_(MUHRUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MUHRUC (Geo)
C12H12O18F18Eu2   
        Eu_(COZLEI10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: COZLEI10 (Geo)
C45H21N3O15F36Eu2 
        Eu_(MIHPUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MIHPUO (Geo)
C34H6O16F42Eu2    
        Eu_(MIHPOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: MIHPOI (Geo)
C17H50N4O16S3Eu2  
        Eu_(FUZZOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Europium complex, CCDC: FUZZOP (Geo)
C33H27N6Gd        
        Gd_(YUWZOF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YUWZOF (Geo)
C51H51N6Gd        
        Gd_(WEWNOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WEWNOB (Geo)
C76H44N12Gd       
        Gd_(ZAZQEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZAZQEW (Geo)
C48H24N13Gd       
        Gd_(ZENGUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZENGUU (Geo)
C64H32N16Gd       
        Gd_(GAWBEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GAWBEL (Geo)
C64H32N16Gd       
        Gd_(OBUJIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: OBUJIE (Geo)
C64H32N16Gd       
        Gd_(YEGTOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YEGTOT (Geo)
C18H34N8O2Gd      
        Gd_(GIDQUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GIDQUF (Geo)
C27H27N4O3Gd      
        Gd_(MIPTOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: MIPTOU (Geo)
C28H24B2N17O3Gd   
        Gd_(DIQBIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: DIQBIO (Geo)
C26H32N6O4Gd      
        Gd_(VEDSEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: VEDSEC (Geo)
C20H42N8O5Gd      
        Gd_(GEGCIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GEGCIE (Geo)
C11H23N7O6Gd      
        Gd_(WAXCIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WAXCIH (Geo)
C20H25N3O7Gd      
        Gd_(WUCCOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WUCCOM (Geo)
C25H39N2O8Gd      
        Gd_(DUFBEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: DUFBEL (Geo)
C24H37N6O8Gd      
        Gd_(LOQKEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LOQKEH (Geo)
H18O9Gd           
        Gd_(BUVVOD01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: BUVVOD01 (Geo)
H18O9Gd           
        Gd_(ZZZARA01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZZZARA01 (Geo)
C6H24O9Gd         
        Gd_(FUXPUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: FUXPUJ (Geo)
C8H26O9Gd         
        Gd_(GINPOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GINPOI (Geo)
C18H30N3O9Gd      
        Gd_(VIGBOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: VIGBOC (Geo)
C16H26N4O9Gd      
        Gd_(JOPJIH01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: JOPJIH01 (Geo)
C15H17N5O9Gd      
        Gd_(GODMER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GODMER (Geo)
C16H28N5O9Gd      
        Gd_(UDOMIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: UDOMIJ (Geo)
C16H28N5O9Gd      
        Gd_(UDOMOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: UDOMOP (Geo)
C17H28N5O9Gd      
        Gd_(LASZOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LASZOU (Geo)
C18H30N5O9Gd      
        Gd_(WALQAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WALQAB (Geo)
C18H32N5O9Gd      
        Gd_(VETDON) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: VETDON (Geo)
C28H36N5O9Gd      
        Gd_(YOVFIY01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YOVFIY01 (Geo)
C14H14N7O9Gd      
        Gd_(PADEGA10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: PADEGA10 (Geo)
C17H28N5O10Gd     
        Gd_(ZIPJIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZIPJIR (Geo)
C10H18N2O11Gd     
        Gd_(BIFZEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: BIFZEV (Geo)
C42H56N6O11Gd     
        Gd_(WAVPAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WAVPAK (Geo)
C27H34N7O11Gd     
        Gd_(ZAXQAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZAXQAQ (Geo)
H6N3O12Gd         
        Gd_(LANITB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LANITB (Geo)
C22H28N3O12Gd     
        Gd_(YIYLAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YIYLAT (Geo)
C18H24N4O12Gd     
        Gd_(LOKNEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LOKNEE (Geo)
C21H36N7O12Gd     
        Gd_(GIRKUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GIRKUN (Geo)
H22BC18N8O12Gd    
        Gd_(XUBGUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: XUBGUW (Geo)
C26H36N9O12Gd     
        Gd_(NAVWIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: NAVWIQ (Geo)
C46H34N14O12Gd    
        Gd_(NIGHEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: NIGHEQ (Geo)
C28H34N11O13Gd    
        Gd_(PUZHUN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: PUZHUN (Geo)
C8H20O15Gd        
        Gd_(PEBDOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: PEBDOP (Geo)
C12H12O15Gd       
        Gd_(FUHQUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: FUHQUU (Geo)
C12H15O15Gd       
        Gd_(TUFLUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: TUFLUB (Geo)
C24H38N3O20Gd     
        Gd_(HEDMIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: HEDMIM (Geo)
C12H16N6O20Gd     
        Gd_(LEJVEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LEJVEB (Geo)
C27H19N3O7F18Gd   
        Gd_(XIVFOX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: XIVFOX (Geo)
C41H37N4O10F18Gd  
        Gd_(FONMEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: FONMEA (Geo)
C41H37N4O10F18Gd  
        Gd_(ZIZNUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZIZNUR (Geo)
C39H105N4O3Si12Gd 
        Gd_(WIRTUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: WIRTUM (Geo)
C14H25N3O14PSGd   
        Gd_(JARBUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: JARBUZ (Geo)
C14H26O12S2Gd     
        Gd_(GAKYAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: GAKYAS (Geo)
C20H26O12S2Gd     
        Gd_(DIYNEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: DIYNEE (Geo)
C41H35N4O10F18Cl2G
        Gd_(NIVQEO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: NIVQEO (Geo)
C27H24N4O3Cl3Gd   
        Gd_(ADUPEU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ADUPEU (Geo)
C54H66N8O6Gd2     
        Gd_(PALHAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: PALHAL (Geo)
C36H38N8O10Gd2    
        Gd_(ZUNCAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ZUNCAM (Geo)
C36H24O12Gd2      
        Gd_(CULNIG10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: CULNIG10 (Geo)
C66H46N4O12Gd2    
        Gd_(EHAXEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: EHAXEQ (Geo)
C54H98O14Gd2      
        Gd_(YEWGEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YEWGEM (Geo)
C42H34N8O14Gd2    
        Gd_(NIGXAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: NIGXAC (Geo)
C12H26O16Gd2      
        Gd_(ACAQGD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: ACAQGD (Geo)
C18H38O16Gd2      
        Gd_(PROPGD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: PROPGD (Geo)
C32H52N10O18Gd2   
        Gd_(LASZIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: LASZIO (Geo)
C10H14N8O22Gd2    
        Gd_(YAVSUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: YAVSUJ (Geo)
C64H56N6O26Gd2    
        Gd_(COSTAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: COSTAF (Geo)
C12H12O18F18Gd2   
        Gd_(SERYOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Gadolinium complex, CCDC: SERYOD (Geo)
C27H27N4O3Tb      
        Tb_(XEXJIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XEXJIT (Geo)
C24H24B2N13O3Tb   
        Tb_(QAWHIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: QAWHIF (Geo)
C32H28B2N13O3Tb   
        Tb_(NAXRAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: NAXRAF (Geo)
C26H32N6O4Tb      
        Tb_(MIWTAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: MIWTAN (Geo)
H41BC54N9O4Tb     
        Tb_(DIFHEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: DIFHEF (Geo)
C40H67N2O6Tb      
        Tb_(XAXXUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XAXXUP (Geo)
C26H28N8O6Tb      
        Tb_(NASTUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: NASTUW (Geo)
C38H26N12O6Tb     
        Tb_(LIFJEP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: LIFJEP (Geo)
C66H72N12O6Tb     
        Tb_(VAPTEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: VAPTEL (Geo)
C66H72N12O6Tb     
        Tb_(VAPTEL01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: VAPTEL01 (Geo)
C15H16N3O8Tb      
        Tb_(XARXET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XARXET (Geo)
C18H28N4O8Tb      
        Tb_(CULSEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: CULSEH (Geo)
C15H15N5O8Tb      
        Tb_(XAWTUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XAWTUK (Geo)
C20H18N5O8Tb      
        Tb_(BAFZOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: BAFZOY (Geo)
C13H14N8O8Tb      
        Tb_(DUCQEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: DUCQEX (Geo)
H18O9Tb           
        Tb_(BUVXEV01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: BUVXEV01 (Geo)
H18O9Tb           
        Tb_(ZZZARD01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: ZZZARD01 (Geo)
C6H22O9Tb         
        Tb_(KUYBEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: KUYBEL (Geo)
C8H26O9Tb         
        Tb_(FOPPUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: FOPPUV (Geo)
C8H26O9Tb         
        Tb_(KITGAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: KITGAV (Geo)
C10H28O9Tb        
        Tb_(HANBUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: HANBUT (Geo)
C21H9N3O12Tb      
        Tb_(JEXWOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: JEXWOY (Geo)
C30H60N6O12Tb     
        Tb_(TOKVIY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: TOKVIY (Geo)
C8H8O16Tb         
        Tb_(SEGVEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: SEGVEF (Geo)
C21H23O16Tb       
        Tb_(XORGAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XORGAM (Geo)
C12H30N3O18Tb     
        Tb_(LEYHOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: LEYHOM (Geo)
C12H16N6O20Tb     
        Tb_(LEJTEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: LEJTEZ (Geo)
C21H17O9F18Tb     
        Tb_(BAFWUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: BAFWUB (Geo)
C31H64N3OSi6Tb    
        Tb_(PAGBOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: PAGBOO (Geo)
C51H33O8F18P2Tb   
        Tb_(MIHPIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: MIHPIC (Geo)
C51H30O8F21P2Tb   
        Tb_(MIHNUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: MIHNUM (Geo)
C72H64N4O8P4Tb    
        Tb_(PEJZAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: PEJZAF (Geo)
C7H18NO10STb      
        Tb_(FAGZAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: FAGZAP (Geo)
C14H26O12S2Tb     
        Tb_(QALFUE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: QALFUE (Geo)
C36H38N8O10Tb2    
        Tb_(ZUNCEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: ZUNCEQ (Geo)
C66H114O12Tb2     
        Tb_(XUGBUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XUGBUW (Geo)
C54H58N4O12Tb2    
        Tb_(IDOZEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: IDOZEG (Geo)
C42H34N8O14Tb2    
        Tb_(NIGYUX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: NIGYUX (Geo)
C56H46O18Tb2      
        Tb_(JAXWOU01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: JAXWOU01 (Geo)
C64H56N6O26Tb2    
        Tb_(COSVOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: COSVOV (Geo)
C12H12O18F18Tb2   
        Tb_(XOCDIC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: XOCDIC (Geo)
C42H34O20Cl12Tb2  
        Tb_(BACBUC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Terbium complex, CCDC: BACBUC (Geo)
C27H27N4O3Dy      
        Dy_(XEQMAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: XEQMAH (Geo)
C48H66N8O5Dy      
        Dy_(TUQTUU01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: TUQTUU01 (Geo)
C6H24N6O6Dy       
        Dy_(CECLIF10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: CECLIF10 (Geo)
C15H15N5O8Dy      
        Dy_(XAWVIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: XAWVIA (Geo)
C20H18N5O8Dy      
        Dy_(BAFZUE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: BAFZUE (Geo)
C29H23N6O8Dy      
        Dy_(MANHOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: MANHOY (Geo)
H18O9Dy           
        Dy_(BUVXIZ01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: BUVXIZ01 (Geo)
H18O9Dy           
        Dy_(ZZZARG01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: ZZZARG01 (Geo)
C6H24O9Dy         
        Dy_(FUXRAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: FUXRAR (Geo)
C8H26O9Dy         
        Dy_(GINPUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: GINPUO (Geo)
C8H26O9Dy         
        Dy_(KITGEZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: KITGEZ (Geo)
C10H28O9Dy        
        Dy_(HANCAA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: HANCAA (Geo)
C23H37N3O9Dy      
        Dy_(BIHLIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: BIHLIN (Geo)
C16H28N5O9Dy      
        Dy_(VOSBOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: VOSBOU (Geo)
C20H20N6O10Dy     
        Dy_(YAVSOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: YAVSOD (Geo)
C10H18N2O11Dy     
        Dy_(SETADY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: SETADY (Geo)
H6N3O12Dy         
        Dy_(DIBTIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: DIBTIR (Geo)
C18H25N4O12Dy     
        Dy_(TISQUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: TISQUH (Geo)
C4H14N8O12Dy      
        Dy_(PALBIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: PALBIN (Geo)
C12H40O14Dy       
        Dy_(FOPNAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: FOPNAZ (Geo)
C12H30N3O18Dy     
        Dy_(LEYHUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: LEYHUS (Geo)
C27H19N3O7F18Dy   
        Dy_(XIVFUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: XIVFUD (Geo)
C72H60N3O6P6Dy    
        Dy_(ZAXSAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: ZAXSAS (Geo)
C14H26O12S2Dy     
        Dy_(GAKYEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: GAKYEW (Geo)
C24H38O14Dy2      
        Dy_(DIDBOH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: DIDBOH (Geo)
C12H26O16Dy2      
        Dy_(QQQEMM01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: QQQEMM01 (Geo)
C42H44N6O16Dy2    
        Dy_(AMAQDY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: AMAQDY (Geo)
C12H12O18F18Dy2   
        Dy_(DASFOS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: DASFOS (Geo)
C42H34O20Cl12Dy2  
        Dy_(BACDAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dysprosium complex, CCDC: BACDAK (Geo)
C27H27N4O3Ho      
        Ho_(XEQMEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: XEQMEL (Geo)
C10H20N2O6Ho      
        Ho_(XEWVIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: XEWVIE (Geo)
C41H56N7O6Ho      
        Ho_(ECOJEL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: ECOJEL (Geo)
C45H35O7Ho        
        Ho_(PHPRHO10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: PHPRHO10 (Geo)
C15H15N5O8Ho      
        Ho_(XAWVOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: XAWVOG (Geo)
C20H18N5O8Ho      
        Ho_(BAGBAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: BAGBAN (Geo)
H18O9Ho           
        Ho_(BUVXOF01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: BUVXOF01 (Geo)
H18O9Ho           
        Ho_(HOESUL02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: HOESUL02 (Geo)
C8H26O9Ho         
        Ho_(GINREA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: GINREA (Geo)
C8H26O9Ho         
        Ho_(KITGOJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: KITGOJ (Geo)
C10H28O9Ho        
        Ho_(HANCII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: HANCII (Geo)
C16H26N4O9Ho      
        Ho_(GODKOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: GODKOZ (Geo)
C12H26NO10Ho      
        Ho_(QOZVOQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: QOZVOQ (Geo)
C11H13N10O10Ho    
        Ho_(CAQFUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: CAQFUV (Geo)
C10H18N2O11Ho     
        Ho_(CUSYUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: CUSYUK (Geo)
C10H18N2O11Ho     
        Ho_(LIZPAL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: LIZPAL (Geo)
C21H9N3O12Ho      
        Ho_(NUJBAV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: NUJBAV (Geo)
C18H24N4O12Ho     
        Ho_(XARVOB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: XARVOB (Geo)
C21H23O16Ho       
        Ho_(XORGEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: XORGEQ (Geo)
C12H30N3O18Ho     
        Ho_(LEYJEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: LEYJEE (Geo)
C15H7O8F18Ho      
        Ho_(SIFZIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: SIFZIQ (Geo)
H8O12S2Ho         
        Ho_(BEYSAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: BEYSAZ (Geo)
C14H26O12S2Ho     
        Ho_(GAKYIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: GAKYIA (Geo)
C14H20N2O12S2Ho   
        Ho_(FAGYOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: FAGYOC (Geo)
C54H58N4O12Ho2    
        Ho_(IDOZIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: IDOZIK (Geo)
C42H34N8O14Ho2    
        Ho_(NIHRIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: NIHRIF (Geo)
C12H44N4O16Ho2    
        Ho_(KAVLOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: KAVLOI (Geo)
C36H32N6O16Ho2    
        Ho_(COZHEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Holmium complex, CCDC: COZHEE (Geo)
C23H37N2Er        
        Er_(XOXXAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: XOXXAJ (Geo)
C33H47N8Er        
        Er_(DIJQIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DIJQIW (Geo)
C44H77N8Er        
        Er_(DIJQAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DIJQAO (Geo)
C19H23OEr         
        Er_(YEDSIJ10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: YEDSIJ10 (Geo)
C41H73N6O2Er      
        Er_(YEGFEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: YEGFEV (Geo)
C30H39O3Er        
        Er_(ZADWUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: ZADWUW (Geo)
C27H27N4O3Er      
        Er_(VEQFOM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: VEQFOM (Geo)
C53H53N6O4Er      
        Er_(TUMJEQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: TUMJEQ (Geo)
C48H66N8O5Er      
        Er_(UFIRIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: UFIRIK (Geo)
C33H57O6Er        
        Er_(TMHDER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: TMHDER (Geo)
C10H20N2O6Er      
        Er_(XEWVOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: XEWVOK (Geo)
C10H20N2O6Er      
        Er_(XEWWUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: XEWWUR (Geo)
C20H18N5O8Er      
        Er_(BAGBER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: BAGBER (Geo)
H18O9Er           
        Er_(AERETS02) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: AERETS02 (Geo)
C8H26O9Er         
        Er_(GINRIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: GINRIE (Geo)
C8H26O9Er         
        Er_(KITGUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: KITGUP (Geo)
C10H28O9Er        
        Er_(HANCOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: HANCOO (Geo)
C10H19N2O9Er      
        Er_(HENAEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: HENAEB (Geo)
C21H24N3O9Er      
        Er_(KOZBUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: KOZBUW (Geo)
C6H6O12Er         
        Er_(SEGVAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: SEGVAB (Geo)
C12H24N3O12Er     
        Er_(VUSGUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: VUSGUL (Geo)
C10H36O13Er       
        Er_(YICCIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: YICCIW (Geo)
N5O15Er           
        Er_(BOWXOA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: BOWXOA (Geo)
C12H30N3O18Er     
        Er_(LEYJII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: LEYJII (Geo)
C24H38N3O20Er     
        Er_(SOKBID) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: SOKBID (Geo)
C48H54N7O20Er     
        Er_(TEPKOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: TEPKOO (Geo)
C48H34N11O25Er    
        Er_(RUNQOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: RUNQOG (Geo)
C24H32O7F9Er      
        Er_(XOYXIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: XOYXIS (Geo)
C27H54N3O2Si2Er   
        Er_(MUGYAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: MUGYAO (Geo)
C26H36NSi3Er      
        Er_(XAMREI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: XAMREI (Geo)
C20H49O2Si3Er     
        Er_(EHEKUX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: EHEKUX (Geo)
C81H63N6O2P2Er    
        Er_(WEFVIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: WEFVIM (Geo)
C40H36N3O14P2Er   
        Er_(VOSNOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: VOSNOG (Geo)
C36H76N7O20P2Er   
        Er_(DOGKEP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DOGKEP (Geo)
C41H49N2Si2P2Er   
        Er_(IFOSIF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: IFOSIF (Geo)
C72H60N4O8P4Er    
        Er_(NIVQUE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: NIVQUE (Geo)
C14H26O12S2Er     
        Er_(GAKYOG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: GAKYOG (Geo)
C20H26O12S2Er     
        Er_(DIYNII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DIYNII (Geo)
C36H30N3O12S3Er   
        Er_(DIBTAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DIBTAJ (Geo)
C17H29O3Cl2Er     
        Er_(BOBWAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: BOBWAQ (Geo)
C18H31O3Cl2Er     
        Er_(LOKDAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: LOKDAQ (Geo)
C24H35O3Cl2Er     
        Er_(POHDEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: POHDEV (Geo)
C24H22N4O6Cl4Er   
        Er_(ZUFSAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: ZUFSAU (Geo)
C34H30NP2Se2Er    
        Er_(MALZOO01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: MALZOO01 (Geo)
C30H39O3Se3Er     
        Er_(NUFGIE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: NUFGIE (Geo)
C26H50OSi4IEr     
        Er_(PESQUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: PESQUZ (Geo)
C44H54Er2         
        Er_(GERQID) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: GERQID (Geo)
C30H40N2Er2       
        Er_(FEVGUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: FEVGUI (Geo)
C24H38O14Er2      
        Er_(DIDCAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DIDCAU (Geo)
C12H26O16Er2      
        Er_(TACERB01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: TACERB01 (Geo)
C48H50O16Er2      
        Er_(HAGSAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: HAGSAJ (Geo)
C12H44N4O16Er2    
        Er_(VUSHEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: VUSHEW (Geo)
C24H36N4O22Er2    
        Er_(DAFKOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DAFKOK (Geo)
C20H20Cl2Er2      
        Er_(FOSXUG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: FOSXUG (Geo)
C36H52Cl2Er2      
        Er_(TOKTOC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: TOKTOC (Geo)
C40H52Cl2Er2      
        Er_(PIDCAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: PIDCAG (Geo)
C28H36O2Cl2Er2    
        Er_(YADWUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: YADWUV (Geo)
C20H20Br2Er2      
        Er_(DUFCUC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: DUFCUC10 (Geo)
C44H84Si8Br2Er2   
        Er_(JAQFEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Erbium complex, CCDC: JAQFEM (Geo)
C18H31N9Tm        
        Tm_(TUTXOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: TUTXOV (Geo)
C27H27N4O3Tm      
        Tm_(VEQFUS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: VEQFUS (Geo)
C26H30N8O6Tm      
        Tm_(MEDNAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: MEDNAK (Geo)
C20H18N5O8Tm      
        Tm_(BAGBIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: BAGBIV (Geo)
H18O9Tm           
        Tm_(ZZZARJ01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: ZZZARJ01 (Geo)
C8H26O9Tm         
        Tm_(KITHAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: KITHAW (Geo)
C10H26O9Tm        
        Tm_(HANCUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: HANCUU (Geo)
C30H57N6O12Tm     
        Tm_(TUPYUY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: TUPYUY (Geo)
C12H30N3O18Tm     
        Tm_(LEYJOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: LEYJOO (Geo)
C20H30N3O18Tm     
        Tm_(FENWOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: FENWOK (Geo)
C51H30O8F21P2Tm   
        Tm_(MIHPAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: MIHPAU (Geo)
C7H18NO10STm      
        Tm_(FAGYUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: FAGYUI (Geo)
C42H34N8O14Tm2    
        Tm_(NIHZUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: NIHZUZ (Geo)
C36H32N6O16Tm2    
        Tm_(COZHII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: COZHII (Geo)
C32H88N6O2Si8Tm2  
        Tm_(LUPCII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Thulium complex, CCDC: LUPCII (Geo)
C30H24N6Yb        
        Yb_(RENXIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: RENXIR (Geo)
C30H60N6Yb        
        Yb_(YIZHUK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: YIZHUK (Geo)
C27H30B3N18Yb     
        Yb_(BORVIN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: BORVIN (Geo)
C28H31B2N12O2Yb   
        Yb_(QIVCAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: QIVCAZ (Geo)
C21H32N4O3Yb      
        Yb_(VIWDIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: VIWDIO (Geo)
C27H27N4O3Yb      
        Yb_(MIPTUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: MIPTUA (Geo)
C64H59O4Yb        
        Yb_(IBIFII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: IBIFII (Geo)
C82H95O4Yb        
        Yb_(IBIGAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: IBIGAB (Geo)
C62H55O5Yb        
        Yb_(JEMROI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: JEMROI (Geo)
C28H28N5O5Yb      
        Yb_(QAXYAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: QAXYAP (Geo)
C16H34N8O5Yb      
        Yb_(XOHVEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: XOHVEV (Geo)
C15H21O6Yb        
        Yb_(FEBGAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: FEBGAU (Geo)
C10H20N2O6Yb      
        Yb_(XEWVUQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: XEWVUQ (Geo)
C41H58N7O6Yb      
        Yb_(ECOJAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: ECOJAH (Geo)
C16H31N2O7Yb      
        Yb_(VELSAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: VELSAG (Geo)
C24H50N6O7Yb      
        Yb_(QAKXIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: QAKXIJ (Geo)
C15H15N5O8Yb      
        Yb_(EFIZUO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: EFIZUO (Geo)
C20H18N5O8Yb      
        Yb_(FONQUU01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: FONQUU01 (Geo)
H18O9Yb           
        Yb_(BUVYEW01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: BUVYEW01 (Geo)
C8H26O9Yb         
        Yb_(KITHEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: KITHEA (Geo)
C10H28O9Yb        
        Yb_(HANDAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: HANDAB (Geo)
C11H11N10O9Yb     
        Yb_(CAQGAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: CAQGAC (Geo)
C12H26NO10Yb      
        Yb_(QOZVUW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: QOZVUW (Geo)
C10H16N2O10Yb     
        Yb_(CETAYB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: CETAYB (Geo)
C10H16N2O10Yb     
        Yb_(ROGRIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: ROGRIO (Geo)
C12H18N2O10Yb     
        Yb_(LOEAYB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: LOEAYB10 (Geo)
C12H20N2O11Yb     
        Yb_(GEIAYB10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: GEIAYB10 (Geo)
C14H20N3O11Yb     
        Yb_(KOLGIB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: KOLGIB (Geo)
C19H22N9O11Yb     
        Yb_(METSAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: METSAF (Geo)
C8H16N3O13Yb      
        Yb_(POHFAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: POHFAT (Geo)
C22H44N7O13Yb     
        Yb_(WATZEW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: WATZEW (Geo)
C12H30N3O18Yb     
        Yb_(QALFIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: QALFIS (Geo)
C44H68N5O2Si2Yb   
        Yb_(ZALFAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: ZALFAT (Geo)
C45H54N3O3Si3Yb   
        Yb_(OFOPII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: OFOPII (Geo)
C45H54N3O3Si3Yb   
        Yb_(OFOPOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: OFOPOO (Geo)
C21H63N3OSi7Yb    
        Yb_(HOJFAN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: HOJFAN (Geo)
C15H27N4O12P2Yb   
        Yb_(RAMXEI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: RAMXEI (Geo)
C15H36N8O3F3SYb   
        Yb_(DIBKUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: DIBKUU (Geo)
C14H26O12S2Yb     
        Yb_(GAKYUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: GAKYUM (Geo)
C20H26O12S2Yb     
        Yb_(DIYNOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: DIYNOO (Geo)
C15H26N5O4S3Yb    
        Yb_(TEBHUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: TEBHUD (Geo)
C11H21N4O11BrYb   
        Yb_(NENTOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: NENTOP (Geo)
C64H102O8Yb2      
        Yb_(EBUWAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: EBUWAZ (Geo)
C48H46N4O12Yb2    
        Yb_(BEQTAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: BEQTAS (Geo)
C42H34N8O14Yb2    
        Yb_(NIJFER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: NIJFER (Geo)
C42H44N6O16Yb2    
        Yb_(YENRAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: YENRAK (Geo)
C60H80N8O12P6Yb2  
        Yb_(HOYKIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: HOYKIP (Geo)
C24H36O18Cl18Yb2  
        Yb_(XEWZOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ytterbium complex, CCDC: XEWZOO (Geo)
Lu                
        Lutetium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  223.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Lutetium, cation
Lu                
        Lutetium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  102.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Lutetium, atom
C13H24Lu          
        Lu(III)(Cp)C3(-) (CUTGUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)C3(-) (CUTGUT) (Geo)
C13H24Lu          
        Lu(III)(Cp)C3(-) (CUTGUT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)C3(-) (CUTGUT)
C16H36Lu          
        Lu(III)C4(-) (FAZDIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)C4(-) (FAZDIT) (Geo)
C16H36Lu          
        Lu(III)C4(-) (FAZDIT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -59.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)C4(-) (FAZDIT)
C17H21Lu          
        Lu(Cp)(C8) (LAWREG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(Cp)(C8) (LAWREG) (Geo)
C17H21Lu          
        Lu(Cp)(C8) (LAWREG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(Cp)(C8) (LAWREG)
C15H22NLu         
        Lu(III)(Cp)2CN (PAGGUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)2CN (PAGGUZ) (Geo)
C15H22NLu         
        Lu(III)(Cp)2CN (PAGGUZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)2CN (PAGGUZ)
C34H30N2Lu        
        Lu(III)(Cp)2N2(-) (TABCOO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)2N2(-) (TABCOO) (Geo)
C34H30N2Lu        
        Lu(III)(Cp)2N2(-) (TABCOO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   61.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)2N2(-) (TABCOO)
C27H36N3Lu        
        Lu(III)C3N3 (CILCUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)C3N3 (CILCUV) (Geo)
C27H36N3Lu        
        Lu(III)C3N3 (CILCUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  100.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)C3N3 (CILCUV)
C40H32N8Lu        
        Lu_(XEPLUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XEPLUZ (Geo)
C40H32N8Lu        
        Lu(0)N8 (XEPLOT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(0)N8 (XEPLOT) (Geo)
C51H83N8Lu        
        Lu_(DIHZID) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: DIHZID (Geo)
C64H32N16Lu       
        Lu_(DICBUM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: DICBUM (Geo)
C16H25OLu         
        Lu(Cp)2CO (BTHFLU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(Cp)2CO (BTHFLU) (Geo)
C16H25OLu         
        Lu(Cp)2CO (BTHFLU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(Cp)2CO (BTHFLU)
C19H23OLu         
        Lu(III)(Cp)3O (DEYYOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)3O (DEYYOV) (Geo)
C19H23OLu         
        Lu(III)(Cp)3O (DEYYOV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -33.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)3O (DEYYOV)
C20H26NOLu        
        Lu(III)(Cp)2NO (JENNEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)2NO (JENNEV) (Geo)
C20H26NOLu        
        Lu(III)(Cp)2NO (JENNEV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)2NO (JENNEV)
C21H28NOLu        
        Lu(C8)CNO (DELSIW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(C8)CNO (DELSIW) (Geo)
C21H28NOLu        
        Lu(C8)CNO (DELSIW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(C8)CNO (DELSIW)
C27H27N4O3Lu      
        Lu_(VEQGAZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: VEQGAZ (Geo)
C34H23N8O4Lu      
        Lu_(DICCAT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: DICCAT (Geo)
C44H67O5Lu        
        Lu_(POGWEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: POGWEN (Geo)
C15H21N3O5Lu      
        Lu_(XECQUR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XECQUR (Geo)
C48H66N8O5Lu      
        Lu_(UFIROQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: UFIROQ (Geo)
C15H21O6Lu        
        Lu(III)O6 (LUTMHP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O6 (LUTMHP) (Geo)
C15H21O6Lu        
        Lu(III)O6 (LUTMHP)a
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -414.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)O6 (LUTMHP)a
C33H57O6Lu        
        Lu(III)O6 (LUTMHP)a r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O6 (LUTMHP)a (Geo)
C10H20N2O6Lu      
        Lu_(XEWWAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XEWWAX (Geo)
C19H21N3O6Lu      
        Lu_(XEWREW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XEWREW (Geo)
C21H17N4O7Lu      
        Lu_(NIJHAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: NIJHAP (Geo)
H16O8Lu           
        Lu_(FOPPOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: FOPPOP (Geo)
C15H15N5O8Lu      
        Lu_(XAWVAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XAWVAS (Geo)
C20H18N5O8Lu      
        LuN3O6 (BAGBUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
LuN3O6 (BAGBUH) (Geo)
C20H18N5O8Lu      
        LuN3O6 (BAGBUH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -229.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
LuN3O6 (BAGBUH)
C20H18N5O8Lu      
        Lu_(BAGBUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: BAGBUH (Geo)
C32H64N8O8Lu      
        Lu(III)O8(3+) (QAKXAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O8(3+) (QAKXAB) (Geo)
H18O9Lu           
        Lu(III)(H2O)9(3+) (BUVVUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(H2O)9(3+) (BUVVUJ) (Geo)
H18O9Lu           
        Lu(III)(H2O)9(3+) (BUVVUJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   34.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(H2O)9(3+) (BUVVUJ)
H18O9Lu           
        Lu_(BUVVUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: BUVVUJ (Geo)
C28H36N5O9Lu      
        Lu_(PUDTIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: PUDTIR (Geo)
C15H11N6O9Lu      
        Lu_(EFIZEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: EFIZEY (Geo)
C20H16N7O9Lu      
        Lu_(RADRIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: RADRIX (Geo)
C24H16N7O9Lu      
        Lu_(RADROD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: RADROD (Geo)
C17H17N6O10Lu     
        Lu_(EFIZOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: EFIZOI (Geo)
C2H7N4O11Lu       
        Lu_(POHDIZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: POHDIZ (Geo)
C8H12O12Lu        
        Lu(III)O8(-) (OGEYEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O8(-) (OGEYEE) (Geo)
C8H12O12Lu        
        Lu(III)O8(-) (OGEYEE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -755.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)O8(-) (OGEYEE)
H6N3O12Lu         
        Lu_(HELGUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: HELGUA (Geo)
C46H48NO4Si2Lu    
        Lu_(XONZOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XONZOP (Geo)
C14H26O12S2Lu     
        Lu_(SUDDOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: SUDDOK (Geo)
C36H30N3O12S3Lu   
        Lu_(FEWKEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: FEWKEX (Geo)
C6N6S6Lu          
        Lu(III)N6(3-) (PUKRUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)N6(3-) (PUKRUI) (Geo)
C6N6S6Lu          
        Lu(III)N6(3-) (PUKRUI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)N6(3-) (PUKRUI)
C18H28N2ClLu      
        Lu(Cp)2N2Cl (BIVBIR)a r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(Cp)2N2Cl (BIVBIR)a (Geo)
C18H28N2ClLu      
        Lu(Cp)2N2Cl (BIVBIR)a
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -76.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(Cp)2N2Cl (BIVBIR)a
C14H18OClLu       
        Lu(III)(Cp)2OCl (FATGIQ10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)2OCl (FATGIQ10) (Geo)
C14H18OClLu       
        Lu(III)(Cp)2OCl (FATGIQ10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -111.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)2OCl (FATGIQ10)
C28H30O2ClLu      
        Lu(Cp)2O2Cl (AXOMUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(Cp)2O2Cl (AXOMUV) (Geo)
C28H30O2ClLu      
        Lu(Cp)2O2Cl (AXOMUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(Cp)2O2Cl (AXOMUV)
C21H18Cl2Lu       
        Lu(Cp)2Cl2(-) (BISVEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(Cp)2Cl2(-) (BISVEE) (Geo)
C8H20O4Cl3Lu      
        Lu(III)O4Cl3 (EWIQIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O4Cl3 (EWIQIK) (Geo)
C8H20O4Cl3Lu      
        Lu(III)O4Cl3 (EWIQIK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -397.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)O4Cl3 (EWIQIK)
H2OCl5Lu          
        Lu(III)Cl5O(2-) (UNETAI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)Cl5O(2-) (UNETAI) (Geo)
C24H28N2BrLu      
        Lu(III)(Cp)2BrN2 (HAFWIU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)(Cp)2BrN2 (HAFWIU) (Geo)
C24H28N2BrLu      
        Lu(III)(Cp)2BrN2 (HAFWIU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)(Cp)2BrN2 (HAFWIU)
C28H32N5OILu      
        Lu(III)N5OI(+) (ESECIO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)N5OI(+) (ESECIO) (Geo)
C28H32N5OILu      
        Lu(III)N5OI(+) (ESECIO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)N5OI(+) (ESECIO)
C25H25N5I2Lu      
        Lu(III)N5I2(+)  (ESECOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)N5I2(+) (ESECOU) (Geo)
C12H32O4I2Lu      
        Lu(III)O4I2(+) (ESECEK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lu(III)O4I2(+) (ESECEK) (Geo)
C12H32O4I2Lu      
        Lu(III)O4I2(+) (ESECEK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -246.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Lu(III)O4I2(+) (ESECEK)
C48H42N8O6Lu2     
        Lu_(BORQEE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: BORQEE (Geo)
C30H36N6O8Lu2     
        Lu_(XECRIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XECRIG (Geo)
C36H34N4O12Lu2    
        Lu_(XEWRAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XEWRAS (Geo)
C12H26O16Lu2      
        Lu_(QQQENA01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: QQQENA01 (Geo)
C12H12O18F18Lu2   
        Lu_(XEWYIH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Lutetium complex, CCDC: XEWYIH (Geo)
Hf                
        hafnium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  297.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hafnium, cation
Hf                
        hafnium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  148.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Hafnium, atom
C10H10Hf          
        bicyclopentadienyl hafnium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  452.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   15.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dicyclopentadienyl hafnium, dication
C10H10Hf          
        hf(cp)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dicyclopentadienyl hafnium, dication (Geo)
C12H16Hf          
        Hf(IV)(Cp)2(Me)2 (DMCPHF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)(Cp)2(Me)2 (DMCPHF) (Geo)
C12H16Hf          
        Hf(IV)(Cp)2(Me)2 (DMCPHF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -13.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)(Cp)2(Me)2 (DMCPHF)
C8H24N4Hf         
        hafnium(iv) tetra(dimethylamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -72.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(dimethylamine)
C8H24N4Hf         
        hf(me2n)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(dimethylamine) (Geo)
C16H40N4Hf        
        hafnium(iv) tetra(diethylamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(diethylamine)
C16H40N4Hf        
        hf(net2)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(diethylamine) (Geo)
H18N6Hf           
        hf(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  241.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(II)(NH3)6
H18N6Hf           
        hf(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(II)(NH3)6 (Geo)
C3H10OHf          
        hf(ch3)3ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium hydroxide (Geo)
C3H10OHf          
        trimethyl hafnium hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -103.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium hydroxide
C12H28O4Hf        
        hafnium(iv) tetra(isopropoxide)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -387.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(isopropoxide)
C12H28O4Hf        
        hf(i-o-c3h7)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetra(isopropoxide) (Geo)
C16H36O4Hf        
        hafnium(iv) (o-s-c4h9)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -408.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) (O-s-C4H9)4
C16H36O4Hf        
        hf(iv) (o-s-c4h9)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) (O-s-C4H9)4 (Geo)
H12O6Hf           
        hafnium(iv) hexaquo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  806.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   27.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexaquo
H12O6Hf           
        hf(iv)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexaquo (Geo)
H12O6Hf           
        hf(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(II)(H2O)6 (Geo)
C3H9FHf           
        hf(ch3)3fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium fluoride (Geo)
C3H9FHf           
        trimethyl hafnium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium fluoride
OF2Hf             
        hafnium(iv) oxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -256.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) oxide difluoride
OF2Hf             
        hfof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) oxide difluoride (Geo)
F4Hf              
        hafnium(iv) tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -418.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrafluoride
F4Hf              
        hff4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrafluoride (Geo)
F5Hf              
        hafnium(iv) pentafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -568.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Hafnium(IV) pentafluoride, anion
F6Hf              
        hafnium(iv) hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -593.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -1.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexafluoride
F6Hf              
        Hf(IV)F6(2-) (RENPAB01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)F6(2-) (RENPAB01) (Geo)
F6Hf              
        Hf(IV)F6(2-) (RENPAB01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -598.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)F6(2-) (RENPAB01)
F6Hf              
        hff6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexafluoride, dianion (Geo)
C3H9ClHf          
        hf(ch3)3clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium chloride (Geo)
C3H9ClHf          
        trimethyl hafnium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium chloride
C10H10Cl2Hf       
        bicyclopentadienyl hafnium dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl hafnium dichloride
C10H10Cl2Hf       
        Hf(IV)(Cp)2Cl2 (KOKPEF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)(Cp)2Cl2 (KOKPEF) (Geo)
C10H10Cl2Hf       
        Hf(IV)(Cp)2Cl2 (KOKPEF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -110.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)(Cp)2Cl2 (KOKPEF)
OCl2Hf            
        hafnium(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -167.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) oxide dichloride
Cl4Hf             
        hafnium(iv) tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -220.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrachloride
Cl4Hf             
        hfcl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrachloride (Geo)
C8H16O2Cl4Hf      
        Hf(IV)O2Cl4 (VEHZAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)O2Cl4 (VEHZAJ) (Geo)
C8H16O2Cl4Hf      
        Hf(IV)O2Cl4 (VEHZAJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -342.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)O2Cl4 (VEHZAJ)
Cl6Hf             
        Hf(IV)Cl6(2-) (BARWIB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)Cl6(2-) (BARWIB) (Geo)
Cl6Hf             
        Hf(IV)Cl6(2-) (BARWIB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -353.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)Cl6(2-) (BARWIB)
Cl6Hf             
        hfcl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexachloride, dianion (Geo)
BrHf              
        hafnium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(I) bromide
BrHf              
        hfbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(I) bromide (Geo)
C3H9BrHf          
        hf(ch3)3brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium bromide (Geo)
C3H9BrHf          
        trimethyl hafnium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium bromide
C20H30Br2Hf       
        Hf(IV)(Cp)2Br2 (VIVMUI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hf(IV)(Cp)2Br2 (VIVMUI) (Geo)
C20H30Br2Hf       
        Hf(IV)(Cp)2Br2 (VIVMUI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hf(IV)(Cp)2Br2 (VIVMUI)
OBr2Hf            
        hafnium(iv) oxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -148.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) oxide dibromide
Br4Hf             
        hafnium(iv) tetrabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -175.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrabromide
Br4Hf             
        hfbr4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) tetrabromide (Geo)
Br6Hf             
        hafnium(iv) hexabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -284.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -1.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexabromide
Br6Hf             
        hfbr6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexabromide (Geo)
IHf               
        hafnium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(I) iodide
IHf               
        hfir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(I) iodide (Geo)
C3H9IHf           
        hf(ch3)3ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium iodide (Geo)
C3H9IHf           
        trimethyl hafnium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -50.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl hafnium iodide
OI2Hf             
        hafnium(iv) oxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) oxide diiodide
I6Hf              
        hafnium(iv) hexaiodide, dianion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -186.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -1.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexaiodide, dianion
I6Hf              
        hfi6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium(IV) hexaiodide, dianion (Geo)
Hf2               
        hafnium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  251.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hafnium, dimer
Ta                
        tantalum, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  350.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tantalum, cation
Ta                
        tantalum, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  186.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Tantalum, atom
Ta                
        tantalum, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  179.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tantalum, anion
H3Ta              
        tah3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  170.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TaH3
H3Ta              
        tah3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TaH3 (Geo)
C5H15Ta           
        pentamethyl tantalum(v)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pentamethyl tantalum(V)
C5H15Ta           
        ta(me)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pentamethyl tantalum(V) (Geo)
C5H15Ta           
        Ta(V)(Me)5 (DOSCIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(V)(Me)5 (DOSCIX) (Geo)
C5H15Ta           
        Ta(V)(Me)5 (DOSCIX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   74.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(V)(Me)5 (DOSCIX)
C10H30N5Ta        
        ta(nme2)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum, pentakis(dimethylamino)- (Geo)
H18N6Ta           
        ta(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(II)(NH3)6
H18N6Ta           
        ta(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(II)(NH3)6 (Geo)
CH5O3Ta           
        methyl tantalum(v) oxide dihydroxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl tantalum(V) oxide dihydroxide (Geo)
C9H5O4Ta          
        Ta(Cp)(CO)4 (GISFIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(Cp)(CO)4 (GISFIX) (Geo)
C9H5O4Ta          
        Ta(Cp)(CO)4 (GISFIX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(Cp)(CO)4 (GISFIX)
C5H15O5Ta         
        ta(oet)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) (OEt)4 (Geo)
C5H15O5Ta         
        Tantalum(v) (OMe)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -328.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tantalum(V) (OMe)5
C10H25O5Ta        
        ta(oet)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) (OEt)5 (Geo)
C10H25O5Ta        
        tantalum(v) (oet)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -373.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tantalum(V) (OEt)5
C15H35O5Ta        
        ta(opr)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) (OPr)4 (Geo)
C15H35O5Ta        
        ta(opr)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) (OPr)5 (Geo)
C15H35O5Ta        
        tantalum(v) (opr)5
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -394.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) (OPr)5
H12O6Ta           
        ta(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(II)(H2O)6 (Geo)
C13H15O7Ta        
        Ta(CO)4O3 (DUSWIX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(CO)4O3 (DUSWIX) (Geo)
C13H15O7Ta        
        Ta(CO)4O3 (DUSWIX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -226.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(CO)4O3 (DUSWIX)
FTa               
        tafr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(I) fluoride (Geo)
FTa               
        tantalum(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(I) fluoride
F3Ta              
        taf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) trifluoride (Geo)
F3Ta              
        tantalum(iii) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -228.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) trifluoride
OF3Ta             
        tantalum(v) oxide trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -340.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide trifluoride
OF3Ta             
        taof3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide trifluoride (Geo)
F4Ta              
        taf4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrafluoride, cation (Geo)
F4Ta              
        tantalum(v) tetrafluoride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -147.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrafluoride, cation
F6Ta              
        taf6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) hexafluoride, anion (Geo)
F6Ta              
        tantalum(v) hexafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -558.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) hexafluoride, anion
C15H30N3S8Ta      
        Ta(V)S8 (COKXEF10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(V)S8 (COKXEF10) (Geo)
C15H30N3S8Ta      
        Ta(V)S8 (COKXEF10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -30.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(V)S8 (COKXEF10)
C12H24N4S8Ta      
        Ta(V)S8(+) (MTCTAC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(V)S8(+) (MTCTAC10) (Geo)
C12H24N4S8Ta      
        Ta(V)S8(+) (MTCTAC10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  118.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(V)S8(+) (MTCTAC10)
C14H20N2ClTa      
        Ta(IV)C2Cl2N2 (BPYCTA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(IV)C2Cl2N2 (BPYCTA) (Geo)
C14H20N2ClTa      
        Ta(IV)C2Cl2N2 (BPYCTA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(IV)C2Cl2N2 (BPYCTA)
C9H11Cl2Ta        
        Ta(Cp)C4Cl2 (CIWFOD10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(Cp)C4Cl2 (CIWFOD10) (Geo)
C9H11Cl2Ta        
        Ta(Cp)C4Cl2 (CIWFOD10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(Cp)C4Cl2 (CIWFOD10)
C10H10Cl2Ta       
        Ta(Cp)2Cl2 (KOKPIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(Cp)2Cl2 (KOKPIJ) (Geo)
C10H10Cl2Ta       
        Ta(Cp)2Cl2 (KOKPIJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(Cp)2Cl2 (KOKPIJ)
Cl3Ta             
        tacl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) trichloride (Geo)
Cl3Ta             
        tantalum(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -102.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) trichloride
C15H15N3Cl3Ta     
        Ta(III)N3Cl3 (NAFSAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(III)N3Cl3 (NAFSAO) (Geo)
OCl3Ta            
        tantalum(v) oxide trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -219.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide trichloride
OCl3Ta            
        taocl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide trichloride (Geo)
C14H14S3Cl3Ta     
        Ta(V)S3Cl3 (CIFMAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(V)S3Cl3 (CIFMAF) (Geo)
C14H14S3Cl3Ta     
        Ta(V)S3Cl3 (CIFMAF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(V)S3Cl3 (CIFMAF)
Cl4Ta             
        tacl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrachloride, cation (Geo)
Cl4Ta             
        tantalum(v) tetrachloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrachloride, cation
C10H10N2Cl4Ta     
        Ta(IV)Cl4N2 (LATVUX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(IV)Cl4N2 (LATVUX) (Geo)
C10H10N2Cl4Ta     
        Ta(IV)Cl4N2 (LATVUX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -52.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta(IV)Cl4N2 (LATVUX)
Cl5Ta             
        tacl5r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Tantalum pentachloride (Geo)
Cl5Ta             
        tantalum(v) pentachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -182.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) pentachloride
Cl6Ta             
        Ta(V)Cl6(-) (EMUCOE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ta(V)Cl6(-) (EMUCOE) (Geo)
Br3Ta             
        tabr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) tribromide (Geo)
Br3Ta             
        tantalum(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -73.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) tribromide
OBr3Ta            
        tantalum(v) oxide tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -193.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide tribromide
OBr3Ta            
        taobr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide tribromide (Geo)
Br4Ta             
        tabr4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrabromide, cation (Geo)
Br4Ta             
        tantalum(v) tetrabromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetrabromide, cation
I3Ta              
        tai3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) triiodide (Geo)
I3Ta              
        tantalum(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -25.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(III) triiodide
OI3Ta             
        tantalum(v) oxide triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -145.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide triiodide
OI3Ta             
        taoi3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) oxide triiodide (Geo)
I4Ta              
        tai4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetraiodide, cation (Geo)
I4Ta              
        tantalum(v) tetraiodide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   82.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tantalum(V) tetraiodide, cation
Cl12Ta6           
        ta6cl12, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -248.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta6Cl12, dication
Br12Ta6           
        ta6br12, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ta6Br12, dication
W                 
        tungsten, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  376.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tungsten, cation
W                 
        tungsten, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  203.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Tungsten, atom
C10H12W           
        bicyclopentadienyl tungsten dihydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   80.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl tungsten dihydride
C12H12W           
        dibenzene tungsten
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dibenzene tungsten
C12H12W           
        w(c6h6)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dibenzene tungsten (Geo)
C12H14W           
        bicyclopentadienyl ethylene tungsten r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bicyclopentadienyl ethylene tungsten (Geo)
C17H16W           
        W(Cp)2C (BATKIQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
W(Cp)2C (BATKIQ) (Geo)
C17H16W           
        W(Cp)2C (BATKIQ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  126.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(Cp)2C (BATKIQ)
H18N6W            
        w(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  309.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(II)(NH3)6
H18N6W            
        w(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(II)(NH3)6 (Geo)
C2H6O2W           
        dimethyl tungsten(vi) dioxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl tungsten(VI) dioxide (Geo)
O3W               
        tungsten trioxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tungsten trioxide
C12H12O3W         
        1,3,5-trimethylbenzene tungsten tricarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
1,3,5-Trimethylbenzene tungsten tricarbonyl
H2O4W             
        tungstic acid (wo2(oh)2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -216.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tungstic acid (WO2(OH)2)
C10H5NO5W         
        pyridine tungsten(vi) pentacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Pyridine tungsten(VI) pentacarbonyl
C10H11NO5W        
        piperidine tungsten(vi) pentacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -194.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Piperidine tungsten(VI) pentacarbonyl
H12O6W            
        w(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(II)(H2O)6
H12O6W            
        w(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(II)(H2O)6 (Geo)
C6O6W             
        tungsten hexacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -211.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    6.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten hexacarbonyl
C6O6W             
        w(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten hexacarbonyl (Geo)
FW                
        tungsten(i) fluoride
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) fluoride
FW                
        wfr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) fluoride (Geo)
O2F2W             
        tungsten(vi) difluoride dioxide
REF: <B>Dipole:</B>    1.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) difluoride dioxide
O2F2W             
        tungsten(vi) dioxide difluoride
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dioxide difluoride
O2F2W             
        wo2f2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) difluoride dioxide (Geo)
OF4W              
        tungsten(vi) oxide tetrafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -319.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tungsten(VI) oxide tetrafluoride
F5W               
        tungsten(v) pentafluoride
REF: <B>Dipole:</B>    2.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(V) pentafluoride
F5W               
        wf5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(V) pentafluoride (Geo)
F6W               
        tungsten hexafluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -376.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten hexafluoride
F6W               
        wf6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Tungsten hexafluoride (Geo)
C8H9O5PW          
        WC5P (BEFBOD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WC5P (BEFBOD) (Geo)
F3SW              
        tungsten(vi) sulfide trifluoride
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) sulfide trifluoride
F3SW              
        wsf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) sulfide trifluoride (Geo)
C2H3NF4SW         
        WF4SN (CAGBER) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WF4SN (CAGBER) (Geo)
C2H3NF4SW         
        WF4SN (CAGBER)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -257.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
WF4SN (CAGBER)
ClW               
        tungsten(i) chloride
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) chloride
C8H5O3ClW         
        W(Cp)C3Cl (BACFAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
W(Cp)C3Cl (BACFAM) (Geo)
C8H5O3ClW         
        W(Cp)C3Cl (BACFAM)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(Cp)C3Cl (BACFAM)
C5O5ClW           
        WC5Cl_(CPECOW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WC5Cl (CPECOW) (Geo)
C10H10Cl2W        
        W(Cp)2Cl2(+) (JUTPET)
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
W(Cp)2Cl2(+) (JUTPET) (Geo)
C10H10Cl2W        
        bicyclopentadienyl tungsten dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl tungsten dichloride
O2Cl2W            
        tungsten(vi) dichloride dioxide
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dichloride dioxide
O2Cl2W            
        tungsten(vi) dioxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dioxide dichloride
O2Cl2W            
        wo2cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dichloride dioxide (Geo)
OCl4W             
        tungsten(vi) oxide tetrachloride
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) oxide tetrachloride
OCl4W             
        wocl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) oxide tetrachloride (Geo)
Cl6W              
        tungsten hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    8.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten hexachloride
Cl6W              
        wcl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) hexachloride (Geo)
BrW               
        tungsten(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  101.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) bromide
BrW               
        wbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) bromide (Geo)
C6H3O4BrW         
        WC6 (BMCBCW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WC6 (BMCBCW) (Geo)
C6H3O4BrW         
        WC6 (BMCBCW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -130.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
WC6 (BMCBCW)
C10H10Br2W        
        bicyclopentadienyl tungsten dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl tungsten dibromide
O2Br2W            
        tungsten(vi) dibromide dioxide
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dibromide dioxide
O2Br2W            
        tungsten(vi) dioxide dibromide
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dioxide dibromide
O2Br2W            
        wo2br2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) dibromide dioxide (Geo)
Br6W              
        tungsten(vi) hexabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Tungsten(VI) hexabromide
IW                
        tungsten(i) iodide
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) iodide
IW                
        wir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(I) iodide (Geo)
C10H11IW          
        bicyclopentadienyl tungsten iodide hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl tungsten iodide hydride
C10H10I2W         
        bicyclopentadienyl tungsten diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Bicyclopentadienyl tungsten diiodide
O2I2W             
        tungsten(vi) diiodide dioxide
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) diiodide dioxide
O2I2W             
        wo2i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) diiodide dioxide (Geo)
C7H9O4PI2W        
        WC3I2P (BOGBII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WC3I2P (BOGBII) (Geo)
I6W               
        wi6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tungsten(VI) hexaiodide (Geo)
C10O10W2          
        w2(co)10 dianion r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W2(CO)10 dianion (Geo)
C10O10W2          
        w2(co)10 dianion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -407.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W2(CO)10 dianion
C6H18O6Cl4W2      
        W(IV)2Cl4O6 (BAKFAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -432.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
W(IV)2Cl4O6 (BAKFAU)
C6H20O6Cl4W2      
        W(IV)2Cl4O6 (BAKFAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
W(IV)2Cl4O6 (BAKFAU) (Geo)
F18W4             
        WF6(2-) (JUTPET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
WF6(2-) (JUTPET) (Geo)
Re                
        rhenium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  365.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Rhenium, cation
Re                
        rhenium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  185.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Rhenium, atom
H3Re              
        reh3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  217.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ReH3
H3Re              
        reh3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ReH3 (Geo)
C10H10Re          
        Re(III)(Cp)2(+) (DAXJIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(III)(Cp)2(+) (DAXJIV) (Geo)
C10H10Re          
        Re(III)(Cp)2(+) (DAXJIV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  338.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(III)(Cp)2(+) (DAXJIV)
C11H11Re          
        re(c5h5)(c6h6)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  149.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(C5H5)(C6H6)
C11H11Re          
        re(c5h5)(c6h6)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(C5H5)(C6H6) (Geo)
H18N6Re           
        re(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  368.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(II)(NH3)6
H18N6Re           
        re(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(II)(NH3)6 (Geo)
C4H12ORe          
        Re(VI)(Me)4O (MOTVIA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VI)(Me)4O (MOTVIA) (Geo)
C4H12ORe          
        Re(VI)(Me)4O (MOTVIA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VI)(Me)4O (MOTVIA)
C18H22O2Re        
        Re(VI)C2O2 (FOHYEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VI)C2O2 (FOHYEG) (Geo)
C18H22O2Re        
        Re(VI)C2O2 (FOHYEG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   33.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VI)C2O2 (FOHYEG)
C4H16N4O2Re       
        Re(V)N4O2(+) (DXENRD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)N4O2(+) (DXENRD) (Geo)
C4H16N4O2Re       
        Re(V)N4O2(+) (DXENRD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)N4O2(+) (DXENRD)
C10H12N4O2Re      
        ReN4(CO)2(+) (CASMAK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
ReN4(CO)2(+) (CASMAK) (Geo)
C10H12N4O2Re      
        ReN4(CO)2(+) (CASMAK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  186.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ReN4(CO)2(+) (CASMAK)
CH3O3Re           
        methyl rhenium(vii) trioxider
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Methyl rhenium(VII) trioxide (Geo)
C8H5O3Re          
        re(c5h5)(co)3
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -21.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(C5H5)(CO)3
C8H5O3Re          
        re(c5h5)(co)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(C5H5)(CO)3 (Geo)
C8H5O3Re          
        Re(Cp)(CO)3 (COCPRE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(Cp)(CO)3 (COCPRE) (Geo)
C8H5O3Re          
        Re(Cp)(CO)3 (COCPRE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(Cp)(CO)3 (COCPRE)
C12H12O3Re        
        ReC6(CO)3(+) (CIZNUU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
ReC6(CO)3(+) (CIZNUU) (Geo)
C12H12O3Re        
        ReC6(CO)3(+) (CIZNUU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  105.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ReC6(CO)3(+) (CIZNUU)
O4Re              
        Re(VII)O4(-) (AMOGOY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VII)O4(-) (AMOGOY) (Geo)
O4Re              
        Re(VII)O4(-) (AMOGOY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -154.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VII)O4(-) (AMOGOY)
C5O5Re            
        re(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium pentacarbonyl, anion (Geo)
C5O5Re            
        rhenium pentacarbonyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    0.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium pentacarbonyl, anion
C12H8O5Re         
        Re(V)O5(-) (HEFYAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)O5(-) (HEFYAS) (Geo)
C12H8O5Re         
        Re(V)O5(-) (HEFYAS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -149.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)O5(-) (HEFYAS)
H12O6Re           
        re(iv)(h2o)6 d3_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)(H2O)6 d3 (Geo)
H12O6Re           
        re(ii)(h2o)6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(II)(H2O)6 d5 (Geo)
H12O6Re           
        re(ii)(h2o)6 ground state
REF: For electronic state 1,2,TG 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Presumed ground state.
Re(II)(H2O)6 2Tg
H12O6Re           
        re(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  182.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(II)(H2O)6
H12O6Re           
        re(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(II)(H2O)6 (Geo)
C6O6Re            
        Re(CO)6(+) (FUZJOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(CO)6(+) (FUZJOZ) (Geo)
C6O6Re            
        Re(CO)6(+) (FUZJOZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)6(+) (FUZJOZ)
C6O6Re            
        re(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium hexacarbonyl, cation (Geo)
C6O6Re            
        rhenium hexacarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium hexacarbonyl, cation
FRe               
        refr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) fluoride (Geo)
FRe               
        rhenium(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  184.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) fluoride
C2H6FRe           
        dimethyl rhenium fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  102.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium fluoride
C2H6FRe           
        re(ch3)2fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium fluoride (Geo)
C5O5FRe           
        re(co)5f
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -170.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5F
C5O5FRe           
        re(co)5fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5F (Geo)
C18H15N3S3Re      
        Re(VI)S3N3 (KEKMAO) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VI)S3N3 (KEKMAO) (Geo)
C18H15N3S3Re      
        Re(VI)S3N3 (KEKMAO)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  149.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VI)S3N3 (KEKMAO)
C6H12O3S3Re       
        Re(VII)S3O3(+) (JEMMET) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VII)S3O3(+) (JEMMET) (Geo)
C6H12O3S3Re       
        Re(VII)S3O3(+) (JEMMET)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  124.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VII)S3O3(+) (JEMMET)
ClRe              
        reclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) chloride (Geo)
ClRe              
        rhenium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  211.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) chloride
C2H6ClRe          
        dimethyl rhenium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  137.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium chloride
C2H6ClRe          
        re(ch3)2clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium chloride (Geo)
C10H10ClRe        
        Re(III)(Cp)2Cl (JIPVAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(III)(Cp)2Cl (JIPVAF) (Geo)
C10H10ClRe        
        Re(III)(Cp)2Cl (JIPVAF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  137.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(III)(Cp)2Cl (JIPVAF)
C12H8N2O3ClRe     
        Re(VII)N2O3Cl (FOJNEX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(VII)N2O3Cl (FOJNEX) (Geo)
C12H8N2O3ClRe     
        Re(VII)N2O3Cl (FOJNEX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(VII)N2O3Cl (FOJNEX)
C5O5ClRe          
        Re(CO)5Cl (FOHCAG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(CO)5Cl (FOHCAG) (Geo)
C5O5ClRe          
        Re(CO)5Cl (FOHCAG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -139.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5Cl (FOHCAG)
C12H32P4Cl2Re     
        Re(III)P4Cl2(+) (DAKJII) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(III)P4Cl2(+) (DAKJII) (Geo)
Cl3Re             
        recl3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) trichloride (Geo)
Cl3Re             
        rhenium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   86.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) trichloride
H2O2Cl4Re         
        Re(V)O2Cl4(-) (FOAMDS10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)O2Cl4(-) (FOAMDS10) (Geo)
H2O2Cl4Re         
        Re(V)O2Cl4(-) (FOAMDS10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)O2Cl4(-) (FOAMDS10)
C4H10O2Cl4Re      
        Re(IV)O2Cl4 (JOXLEN) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)O2Cl4 (JOXLEN) (Geo)
C4H10O2Cl4Re      
        Re(IV)O2Cl4 (JOXLEN)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)O2Cl4 (JOXLEN)
C2H3NCl5Re        
        Re(IV)Cl5C(-) (BACMIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)Cl5C(-) (BACMIR) (Geo)
C2H3NCl5Re        
        Re(IV)Cl5C(-) (BACMIR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -65.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)Cl5C(-) (BACMIR)
C5H5NCl5Re        
        Re(iv)Cl5N(-) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(iv)Cl5(Py) anion (Geo)
C5H5NCl5Re        
        Re(IV)NCl5(-) (AKINUD) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)NCl5(-) (AKINUD) (Geo)
C5H5NCl5Re        
        Re(IV)NCl5(-) (AKINUD)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -78.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)NCl5(-) (AKINUD)
Cl6Re             
        Re(IV)Cl6(2-) (AYOLUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)Cl6(2-) (AYOLUV) (Geo)
Cl6Re             
        Re(IV)Cl6(2-) (AYOLUV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -112.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)Cl6(2-) (AYOLUV)
BrRe              
        rebrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) bromide (Geo)
BrRe              
        rhenium(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  220.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) bromide
C2H6BrRe          
        dimethyl rhenium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  145.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium bromide
C2H6BrRe          
        re(ch3)2brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium bromide (Geo)
OBrRe             
        reobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) oxide bromide (Geo)
OBrRe             
        rhenium(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  122.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) oxide bromide
C7H14N2O3BrRe     
        Re(I)(CO)3)N2Br (BATYAW) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(I)(CO)3)N2Br (BATYAW) (Geo)
C7H14N2O3BrRe     
        Re(I)(CO)3)N2Br (BATYAW)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -96.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(I)(CO)3)N2Br (BATYAW)
C5O5BrRe          
        Re(CO)5Br (FOWTOA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(CO)5Br (FOWTOA) (Geo)
C5O5BrRe          
        Re(CO)5Br (FOWTOA)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5Br (FOWTOA)
C5O5BrRe          
        re(co)5br
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -135.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5Br
C5O5BrRe          
        re(co)5brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5Br (Geo)
C10H10Br2Re       
        Re(V)(Cp)2Br2(+) (CPBRRE) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)(Cp)2Br2(+) (CPBRRE) (Geo)
C10H10Br2Re       
        Re(V)(Cp)2Br2(+) (CPBRRE)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  284.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)(Cp)2Br2(+) (CPBRRE)
Br3Re             
        rebr3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) tribromide (Geo)
Br3Re             
        rhenium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  108.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) tribromide
C10H8N2OBr3Re     
        Re(V)Br3N2O (BAWSAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)Br3N2O (BAWSAU) (Geo)
C10H8N2OBr3Re     
        Re(V)Br3N2O (BAWSAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)Br3N2O (BAWSAU)
C10H8N2Br4Re      
        Re(IV)Br4N2 (BAWSEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)Br4N2 (BAWSEY) (Geo)
C10H8N2Br4Re      
        Re(IV)Br4N2 (BAWSEY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   81.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)Br4N2 (BAWSEY)
Br6Re             
        Re(V)Br6(-) (COJYAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)Br6(-) (COJYAB) (Geo)
Br6Re             
        Re(V)Br6(-) (COJYAB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)Br6(-) (COJYAB)
Br6Re             
        Re(IV)Br6(2-) (AYOMAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(IV)Br6(2-) (AYOMAC) (Geo)
Br6Re             
        Re(IV)Br6(2-) (AYOMAC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -55.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(IV)Br6(2-) (AYOMAC)
IRe               
        reir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) iodide (Geo)
IRe               
        rhenium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  234.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(I) iodide
C2H6IRe           
        dimethyl rhenium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  160.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium iodide
C2H6IRe           
        re(ch3)2ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl rhenium iodide (Geo)
OIRe              
        reoir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) oxide iodide (Geo)
OIRe              
        rhenium(iii) oxide iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  139.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) oxide iodide
C8H12OIRe         
        ReC4OI (CIRPAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
ReC4OI (CIRPAU) (Geo)
C8H12OIRe         
        ReC4OI (CIRPAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   78.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
ReC4OI (CIRPAU)
C5O5IRe           
        re(co)5i
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5I
C5O5IRe           
        re(co)5ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(CO)5I (Geo)
C13H39P4IRe       
        Re(III)(CH3)P4IC(+) (BUKMUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(III)(CH3)P4IC(+) (BUKMUP) (Geo)
Cl4I2Re           
        Re(iv)Cl4I2(2-) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(iv)Cl4I2(=) (Geo)
I3Re              
        rei3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) triiodide (Geo)
I3Re              
        rhenium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  156.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium(III) triiodide
Re2               
        re2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium, dimer (Geo)
Re2               
        rhenium, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  427.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Rhenium, dimer
F11Re2            
        Re(V)2F11(-) (FUZJOZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Re(V)2F11(-) (FUZJOZ) (Geo)
F11Re2            
        Re(V)2F11(-) (FUZJOZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -565.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re(V)2F11(-) (FUZJOZ)
Cl6Re2            
        re2cl6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   66.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re2Cl6
Cl6Re2            
        re2cl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Re2Cl6 (Geo)
Os                
        osmium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  375.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Osmium, cation
Os                
        osmium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  188.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Osmium, atom
C10H10Os          
        osmocene
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
REF: <B>I.P.:</B>    4.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmocene
C10H10Os          
        osmocener
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmocene (Geo)
H18N6Os           
        os(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  292.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(II)(NH3)6
H18N6Os           
        os(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(II)(NH3)6 (Geo)
C6H24N6Os         
        os(en)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(II) tris(ethylenediamine) (Geo)
C6H24N6Os         
        osmium(ii) tris(ethylenediamine)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  317.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(II) tris(ethylenediamine)
H17N5OOs          
        [os(nh3)5h2o]++ r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Os(NH3)5H2O]++ (Geo)
H17N5OOs          
        [os(nh3)5h2o]++
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  267.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Os(NH3)5H2O]++
C6H20N5OOs        
        OsN5O(2+) (BEFDAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
OsN5O(2+) (BEFDAS) (Geo)
CH5O2Os           
        methyl osmium(iii) dihydroxider
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl osmium(III) dihydroxide (Geo)
C6H4O4Os          
        os(co)4(c2h4)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -119.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4(C2H4)
C6H4O4Os          
        os(co)4(c2h4)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4(C2H4) (Geo)
C5O5Os            
        os(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium pentacarbonyl (Geo)
C5O5Os            
        osmium pentacarbonyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium pentacarbonyl
H12O6Os           
        os(iii)(h2o)6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(III)(H2O)6 d5 (Geo)
H12O6Os           
        os(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  130.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(II)(H2O)6
H12O6Os           
        os(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(II)(H2O)6 (Geo)
C10H18O6Os        
        os(acac)2(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium di-acetylacetonate dihydrate (Geo)
C10H18O6Os        
        osmium di-acetylacetonate dihydrate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium di-acetylacetonate dihydrate
C4H8N2O6Os        
        OsO4N2 (BABWAC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
OsO4N2 (BABWAC) (Geo)
OF2Os             
        osmium(iv) oxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -58.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide difluoride
OF2Os             
        osof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide difluoride (Geo)
F3Os              
        osf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(III) trifluoride (Geo)
F6Os              
        os(iii)f6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(III)F6 d5 (Geo)
C10H15O4POs       
        os(co)4(pet3)
REF: <B>Dipole:</B>    6.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    4.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4(PEt3)
C10H15O4POs       
        os(co)4(pet3)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4(PEt3) (Geo)
C11H23NOP2Os      
        Os(Cp)NP2(2+) (BELNOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Os(Cp)NP2(2+) (BELNOV) (Geo)
C17H14NClOs       
        Os(C6H6)CNCl (BEDYUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Os(C6H6)CNCl (BEDYUF) (Geo)
H15N5ClOs         
        [os(nh3)5cl]++ r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Os(NH3)5Cl]++ (Geo)
OCl2Os            
        osmium(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    3.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide dichloride
OCl2Os            
        osocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide dichloride (Geo)
Cl3Os             
        osmium(iii) trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(III) trichloride
F2Cl4Os           
        OsCl4F2(-) r
REF: <B> REF: </B>Inorganic Crystal Structure Database. FIZ Karlsruhe, 2012
cis-tetrachlorodifluoroosmate(v) OsCl4F2(-) (Geo)
Cl6Os             
        os(iii)cl6 d5_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(III)Cl6 d5 (Geo)
OBr2Os            
        osmium(iv) oxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide dibromide
OBr2Os            
        osobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide dibromide (Geo)
Br3Os             
        osmium(iii) tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(III) tribromide
C4O4F12Sb2Os      
        Os(CO)4F2 (BEDKEB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Os(CO)4F2 (BEDKEB) (Geo)
C6H5O3IOs         
        os(co)3(c3h5)i
REF: <B>Dipole:</B>    5.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)3(C3H5)I
C6H5O3IOs         
        os(co)3(c3h5)ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)3(C3H5)I (Geo)
OI2Os             
        osmium(iv) oxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    5.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide diiodide
OI2Os             
        osoi2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(IV) oxide diiodide (Geo)
C4O4I2Os          
        os(co)4i2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -138.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4I2
C4O4I2Os          
        os(co)4i2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os(CO)4I2 (Geo)
I3Os              
        osmium(iii) triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Osmium(III) triiodide
NOFI4Os           
        OsI4F(NO) r
REF: <B> REF: </B>Inorganic Crystal Structure Database. FIZ Karlsruhe, 2012
Tetraiodo-fluoro-nitrosyl-osmium, dianion OsI4F(NO)(=) (Geo)
C14H8O6Os2        
        os2(c8h8)(co)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.0 kcal/mol
Os2(C8H8)(CO)6
C14H8O6Os2        
        os2(c8h8)(co)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Os2(C8H8)(CO)6 (Geo)
Ir                
        iridium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  349.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Iridium, cation
Ir                
        iridium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  160.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Iridium, atom
H18N6Ir           
        ir(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  339.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(II)(NH3)6
H18N6Ir           
        ir(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(II)(NH3)6 (Geo)
C6N6Ir            
        ir(cn)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexacyanide (Geo)
C6N6Ir            
        iridium(iii) hexacyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  255.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexacyanide
C12H15O2Ir        
        Ir(Cp)(CO)2 (WAMWEM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(Cp)(CO)2 (WAMWEM) (Geo)
C4O4Ir            
        ir(co)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium tetracarbonyl, anion (Geo)
C4O4Ir            
        iridium tetracarbonyl, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -143.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    1.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium tetracarbonyl, anion
C7H7O4Ir          
        Ir(Acac)(CO)2 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(Acac)(CO)2 (Geo)
C5O5Ir            
        ir(co)5 cation_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(CO)5 cation (Geo)
C5O5Ir            
        ir(co)5r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium pentacarbonyl, cation (Geo)
C5O5Ir            
        iridium pentacarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium pentacarbonyl, cation
H12O6Ir           
        ir(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexaquo (Geo)
H12O6Ir           
        iridium(iii) hexaquo
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  516.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   20.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexaquo
H12O6Ir           
        ir(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  162.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(II)(H2O)6
H12O6Ir           
        ir(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(II)(H2O)6 (Geo)
C6O6Ir            
        Ir(CO)6(3+) (XOLYIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(CO)6(3+) (XOLYIG) (Geo)
C15H21O6Ir        
        Ir(III)O6 (QQQCXJ01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)O6 (QQQCXJ01) (Geo)
C6O12Ir           
        ir(iii)(ox)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(III)(ox)3 (Geo)
FIr               
        iridium(i) fluoride
REF: <B>Dipole:</B>    3.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) fluoride
OFIr              
        iridium(iii) oxide fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide fluoride
OFIr              
        irofr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide fluoride (Geo)
F6Ir              
        irf6r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Iridium hexafluoride (Geo)
F6Ir              
        ir(iii)f6 d6_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(III)F6 d6 (Geo)
C11H5F6Ir         
        Ir(C6F6)(Cp) (PADLUB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(C6F6)(Cp) (PADLUB) (Geo)
C13H9F6Ir         
        Ir(C6F6)(C2H4)(Cp) (PADLOV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(C6F6)(C2H4)(Cp) (PADLOV) (Geo)
C15H30N3S6Ir      
        Ir(III)S6 (EDTCIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)S6 (EDTCIR) (Geo)
ClIr              
        irclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) chloride (Geo)
ClIr              
        iridium(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  147.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) chloride
C8H12ClIr         
        IrC8Cl (CBUTIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
IrC8Cl (CBUTIR) (Geo)
OClIr             
        iridium(iii) oxide chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide chloride
OClIr             
        iroclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide chloride (Geo)
C6H15N3Cl3Ir      
        Ir(III)N3Cl3 (YAPGOL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)N3Cl3 (YAPGOL) (Geo)
C6H15N3Cl3Ir      
        IrN3Cl3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
fac-(1,4,7-Triazacyclononane-trichloro-iridium) (Geo)
C7H13N3Cl3Ir      
        IrEnPyCl3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Iridium En Py Cl3 (Geo)
Cl4Ir             
        ircl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetrachloride, cation (Geo)
Cl4Ir             
        iridium(v) tetrachloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  242.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   13.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetrachloride, cation
C2H4N2Cl4Ir       
        Ir(III)Cl4N2(-) (IMIXUX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Cl4N2(-) (IMIXUX) (Geo)
C2H8N2Cl4Ir       
        Ir(III)Cl4N2(-) (IMIXOR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Cl4N2(-) (IMIXOR) (Geo)
C12H8N2Cl4Ir      
        Ir(IV)Cl4N2 (GIKBEH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(IV)Cl4N2 (GIKBEH) (Geo)
C3H6NO2Cl4Ir      
        Ir(III)NOCl4(2-) (FURCEA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)NOCl4(2-) (FURCEA) (Geo)
C4H12S2Cl4Ir      
        Ir(III)Cl4S2(-) (BOCLUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Cl4S2(-) (BOCLUA) (Geo)
C4H4N2Cl5Ir       
        Ir(III)Cl5N(2-) (CLPZIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Cl5N(2-) (CLPZIR) (Geo)
Cl6Ir             
        Ir(V)Cl6(-) (TEVFIJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(V)Cl6(-) (TEVFIJ) (Geo)
Cl6Ir             
        ir(iii)cl6 d6_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(III)Cl6 d6 (Geo)
Cl6Ir             
        ircl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexachloride (Geo)
Cl6Ir             
        iridium(iii) hexachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -6.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexachloride
BrIr              
        irbrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) bromide (Geo)
BrIr              
        iridium(i) bromide
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) bromide
OBrIr             
        iridium(iii) oxide bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.7 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide bromide
OBrIr             
        irobrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide bromide (Geo)
C11H17Br2Ir       
        Ir(III)C7Br2_(XUKREA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)C7Br2 (XUKREA) (Geo)
C22H18N3Br2Ir     
        Ir(III)Br2CN2_(TICQEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Br2CN2 (TICQEC) (Geo)
C15H11N3Br3Ir     
        Ir(III)Br3N3_(BONREC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)Br3N3 (BONREC) (Geo)
C15H18O6Br3Ir     
        Ir(III)O6 (LECDAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(III)O6 (LECDAY) (Geo)
Br4Ir             
        irbr4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetrabromide, cation (Geo)
Br4Ir             
        iridium(v) tetrabromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  238.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetrabromide, cation
Br6Ir             
        ir(iii)br6 d6_r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir(III)Br6 d6 (Geo)
Br6Ir             
        irbr6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexabromide (Geo)
Br6Ir             
        iridium(iii) hexabromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -6.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexabromide
IIr               
        iridium(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  160.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) iodide
IIr               
        irir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(I) iodide (Geo)
OIIr              
        iridium(iii) oxide iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  105.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    6.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide iodide
OIIr              
        iroir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) oxide iodide (Geo)
C14H22O2IIr       
        IrC4O2(Me)I (VAZBED) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
IrC4O2(Me)I (VAZBED) (Geo)
C10H15I3Ir        
        Ir(Cp)I3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir(Cp*)I3 (Geo)
I4Ir              
        iri4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetraiodide, cation (Geo)
I4Ir              
        iridium(v) tetraiodide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  257.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(V) tetraiodide, cation
I6Ir              
        iri6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexaiodide (Geo)
I6Ir              
        iridium(iii) hexaiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   36.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   -4.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Iridium(III) hexaiodide
C8O8Ir2           
        ir2(co)8
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -178.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir2(CO)8
C8O8Ir2           
        ir2(co)8r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ir2(CO)8 (Geo)
C20H30I3Ir2       
        Ir2(Cp)2I3 r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Ir2(Cp*)2I3(+) (Geo)
Pt                
        Platinum, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  341.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, cation
Pt                
        Platinum, 1D(g) 5d(8)6s(2)
REF: For electronic state 2,1,D(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   64.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, 1D(g) 5d(8)6s(2)
Pt                
        Platinum, 1D(g) 5d(9)6s(1)
REF: For electronic state 1,1,D(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, 1D(g) 5d(9)6s(1)
Pt                
        Platinum, 1G(g) 5d(8)6s(2)
REF: For electronic state 1,1,G(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, 1G(g) 5d(8)6s(2)
Pt                
        Platinum, 1S(g) 5d(10)6s(0)
REF: For electronic state 1,1,S(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, 1S(g) 5d(10)6s(0)
Pt                
        Platinum, 3F(g) 5d(8)6s(2)
REF: For electronic state 1,3,F(G) 
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Platinum, 3F(g) 5d(8)6s(2)
Pt                
        Platinum, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  135.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Platinum, atom
C8H14Pt           
        cyclopentadienyl trimethyl platinum
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
Cyclopentadienyl trimethyl platinum
C8H14Pt           
        Pt(IV)(Cp)C3 (CPMEPT01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)(Cp)C3 (CPMEPT01) (Geo)
C8H14Pt           
        Pt(IV)(Cp)C3 (CPMEPT01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)(Cp)C3 (CPMEPT01)
H12N4Pt           
        pt(ii)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)(NH3)4 (Geo)
H12N4Pt           
        Pt(II)N4(2+) (APTCPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N4(2+) (APTCPT) (Geo)
H12N4Pt           
        Pt(II)N4(2+) (APTCPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  347.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N4(2+) (APTCPT)
H18N6Pt           
        pt(ii)(nh3)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  335.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)(NH3)6
H18N6Pt           
        pt(ii)(nh3)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)(NH3)6 (Geo)
C4H22N6Pt         
        Pt(II)N4(2+) (ACMPTC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N4(2+) (ACMPTC) (Geo)
C4H22N6Pt         
        Pt(II)N4(2+) (ACMPTC)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  330.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N4(2+) (ACMPTC)
C4O4Pt            
        pt(co)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(CO)4 (Geo)
C3H8N2O4Pt        
        pt(nh3)2(mal)r
REF: <B> REF: </B> Rochon F.D., Melanson R., Macquet J.-P., Belanger-Gariepy F., Beauchamp A.L. Inorg.Chim.Acta, 108, 1 (1985).
Pt(NH3)2(malonate) (Geo)
C5H6N2O4Pt        
        Pt(II)N2O2 (CAGDUJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N2O2 (CAGDUJ) (Geo)
C5H6N2O4Pt        
        Pt(II)N2O2 (CAGDUJ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N2O2 (CAGDUJ)
C5H10N2O4Pt       
        pt(ch2(coo)2)(nh2c2h4nh2)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -165.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Pt(CH2(COO)2)(NH2C2H4NH2)
C5H12N2O4Pt       
        pt((coo)2chet)(nh3)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -191.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Pt((COO)2CHEt)(NH3)2
C6H12N2O4Pt       
        cis-pt(1,1-cbda)(nh3)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -159.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Cis-Pt(1,1-cbda)(NH3)2
C6H14N2O4Pt       
        Pt(IV)N2O2C2 (BAVHIP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)N2O2C2 (BAVHIP) (Geo)
C6H14N2O4Pt       
        Pt(IV)N2O2C2 (BAVHIP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -153.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)N2O2C2 (BAVHIP)
C8H16N2O4Pt       
        cis-pt(1,1-cbda)(nh2me)2 (34)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -143.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Cis-Pt(1,1-cbda)(NH2Me)2 (34)
C8H16N2O4Pt       
        cis-pt(1,2-cbda)(nh2me)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -129.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Cis-Pt(1,2-cbda)(NH2Me)2
C10H20N2O4Pt      
        cis-pt(1,1-cbda)(nh2et)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -157.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Cis-Pt(1,1-cbda)(NH2Et)2
C12H24N2O4Pt      
        cis-pt(1,1-cbda)(nh2-i-pr)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -180.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Cis-Pt(1,1-cbda)(NH2-i-Pr)2
C3H8N2O5Pt        
        pt((coo)2ch(oh))(nh3)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -210.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin, G. Pilcher, J. Bickerton, and A. Zaki, J. Chem. Soc., Dalton Trans., 371 (1984).
Pt((COO)2CH(OH))(NH3)2
H12O6Pt           
        pt(ii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  153.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)(H2O)6
H12O6Pt           
        pt(ii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)(H2O)6 (Geo)
C3H10N2O6Pt       
        Pt(IV)O4N2 (BIPWIG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)O4N2 (BIPWIG) (Geo)
C3H10N2O6Pt       
        Pt(IV)O4N2 (BIPWIG)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -238.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)O4N2 (BIPWIG)
C10H12N2O8Pt      
        platinum edta r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum EDTA (Geo)
C10H12N2O8Pt      
        platinum edta
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -325.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum EDTA
CH3FPt            
        methyl platinum(ii) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) fluoride
CH3FPt            
        ptch3fr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) fluoride (Geo)
F2Pt              
        pt_f2r
REF: <B> REF: </B> DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
Platinum F (Geo)
OF2Pt             
        platinum(iv) oxide difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide difluoride
OF2Pt             
        ptof2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide difluoride (Geo)
C14H36P2Pt        
        cis-pt(pet3)2(ch3)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -93.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 371 (1984).
cis-Pt(PEt3)2(CH3)2
C26H44P2Pt        
        cis-pt(pet3)2(2-tol)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -34.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 371 (1984).
cis-Pt(PEt3)2(2-Tol)2
C45H40OP2Pt       
        pt(pet3)et(benzoyl)r
REF: <B> REF: </B> J.-T. Chen, et.al., Organometallics, 13, 4804 (1994).
trans-Pt(PPh3)(C2H5)(benzoyl) (Geo)
C8H18O4P2Pt       
        pt(ox)(pme3)2r
REF: <B> REF: </B> Suzuki Y., Miyamoto T.K., Ichida H. Acta Cryst. C, 49, 1317 (1993).
Oxalato-bis(trimethylphosphine) platinum (Geo)
C6H18F2P2Pt       
        Pt(PMe3)2F2 (cis)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(PMe3)2F2 (cis) (Geo)
C16H22S2Pt        
        pt(ph)2(ch3s)2r
REF: <B> REF: </B> Alibrandi G., Bruno G., Lanza S., Minniti D., Romeo R., Tobe M.L., Inorg. Chem. 26, 185 (1987).
cis-Pt(SMe2)2(C6H5)2 (Geo)
C12H12N2S2Pt      
        platinum(cyclooctadiene) maleonitriledithiolato r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(cyclooctadiene) maleonitriledithiolato (Geo)
C12H12N2S2Pt      
        platinum(cyclooctadiene) maleonitriledithiolato
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  115.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(cyclooctadiene) maleonitriledithiolato
C12H12N2S2Pt      
        pt(cyc8h)malsr
REF: <B> REF: </B> Bevilacqua J.M., Zuleta J.A., Eisenberg R., Inorg.Chem., 32, 3689 (1993).
Pt(Cyclo-octadiene) maleonitriledithiolato (Geo)
C16H40P2S2Pt      
        cis-pt(pet3)2(set)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -108.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
cis-Pt(PEt3)2(SEt)2
C8N4S4Pt          
        Pt(III)S4(-) (BEKSIT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(III)S4(-) (BEKSIT) (Geo)
C8N4S4Pt          
        Pt(III)S4(-) (BEKSIT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  122.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(III)S4(-) (BEKSIT)
CH3ClPt           
        methyl platinum(ii) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) chloride
CH3ClPt           
        ptch3clr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) chloride (Geo)
C2H7N2O2ClPt      
        Pt(II)N2ClO (ACHGLP10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N2ClO (ACHGLP10) (Geo)
C2H7N2O2ClPt      
        Pt(II)N2ClO (ACHGLP10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N2ClO (ACHGLP10)
C13H33P2ClPt      
        cis-pt(pet3)2cl(ch3)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -99.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 371 (1984).
cis-Pt(PEt3)2Cl(CH3)
C19H37P2ClPt      
        cis-pt(pet3)2cl(2-tol)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -75.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 371 (1984).
cis-Pt(PEt3)2Cl(2-Tol)
C4H8Cl2Pt         
        Pt(II)C4Cl2 (BOFTEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)C4Cl2 (BOFTEV) (Geo)
C4H8Cl2Pt         
        Pt(II)C4Cl2 (BOFTEV)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)C4Cl2 (BOFTEV)
C8H12Cl2Pt        
        pt(cyclooctadiene)cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 371 (1984).
Pt(cyclooctadiene)Cl2
C4H9NCl2Pt        
        Pt(II)Cl2NC2 (ETDMAX) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl2NC2 (ETDMAX) (Geo)
C4H9NCl2Pt        
        Pt(II)Cl2NC2 (ETDMAX)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl2NC2 (ETDMAX)
H6N2Cl2Pt         
        cis-pt(nh3)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
Cis-Pt(NH3)2Cl2
H6N2Cl2Pt         
        Pt(II)N2Cl2 (CUKRAB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N2Cl2 (CUKRAB) (Geo)
H6N2Cl2Pt         
        Pt(II)N2Cl2 (CUKRAB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N2Cl2 (CUKRAB)
C2H8N2Cl2Pt       
        cis-pt(nh2c2h4nh2)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
Cis-Pt(NH2C2H4NH2)2Cl2
C2H8N2Cl2Pt       
        Pt(II)Cl2N2 (CCENPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl2N2 (CCENPT) (Geo)
C2H8N2Cl2Pt       
        Pt(II)Cl2N2 (CCENPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl2N2 (CCENPT)
C2H10N2Cl2Pt      
        cis-pt(nh2me)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -36.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
Cis-Pt(NH2Me)2Cl2
C6H18N2Cl2Pt      
        cis-pt(nh2-i-pr)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
Cis-Pt(NH2-i-Pr)2Cl2
C8H22N2Cl2Pt      
        cis-pt(nh2bu)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -77.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
Cis-Pt(NH2Bu)2Cl2
C10H8N2Cl2Pt      
        pt(bipy)cl2r
REF: <B> REF: </B> W. B. Connick, L. M. Henling, R. E. Marsh, and H. B. Gray, Inorg. Chem., 35 6261 (1996).
Pt(2,2'-Bipyridyl)Cl2 (Geo)
C10H10N2Cl2Pt     
        cis-ptpy2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   35.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
cis-Ptpy2Cl2
C10H10N2Cl2Pt     
        pt(cl2)(py)2r
REF: <B> REF: </B> P. Colamarino and P. L. Orioli, J. Chem. Soc., Dalton Trans., 1656 (1975).
cis-Dichloro-bis(pyridine)-platinum (Geo)
C8H16N4Cl2Pt      
        Pt(II)Cl2N2C2 (BHZEPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl2N2C2 (BHZEPT) (Geo)
C8H16N4Cl2Pt      
        Pt(II)Cl2N2C2 (BHZEPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   92.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl2N2C2 (BHZEPT)
OCl2Pt            
        platinum(iv) oxide dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   44.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide dichloride
OCl2Pt            
        ptocl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide dichloride (Geo)
C2H8N2O2Cl2Pt     
        Pt(II)N2Cl2 (CCAPGC10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N2Cl2 (CCAPGC10) (Geo)
C2H8N2O2Cl2Pt     
        Pt(II)N2Cl2 (CCAPGC10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -152.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N2Cl2 (CCAPGC10)
C4H8N2O4Cl2Pt     
        pt(gly)2cl2r
REF: <B> REF: </B> Steinborn D., Junicke H., Heinemann F.W. Inorg. Chim. Acta 256, 87 (1997).
cis-Pt(IV)(glycyl)2Cl2 (Geo)
C4H10N2O4Cl2Pt    
        Pt(II)Cl2N2 (BALTIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl2N2 (BALTIR) (Geo)
C4H10N2O4Cl2Pt    
        Pt(II)Cl2N2 (BALTIR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl2N2 (BALTIR)
C6H18P2Cl2Pt      
        Pt(II)P2Cl2 (CDCPPT10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)P2Cl2 (CDCPPT10) (Geo)
C6H18P2Cl2Pt      
        Pt(PMe3)2Cl2 (cis)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(PMe3)2Cl2 (cis) (Geo)
C12H30P2Cl2Pt     
        cis-pt(pet3)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
cis-Pt(PEt3)2Cl2
C12H30P2Cl2Pt     
        trans-pt(pet3)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -118.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
trans-Pt(PEt3)2Cl2
C17H24P2Cl2Pt     
        cis-pt(pme2ph)2cl2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
cis-Pt(PMe2Ph)2Cl2
C2H4Cl3Pt         
        Pt(C2)Cl3(-) (XIVSOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(C2)Cl3(-) (XIVSOK) (Zeise's salt) (Geo)
C2H4Cl3Pt         
        Pt(C2)Cl3(-) (XIVSOK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -113.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(C2)Cl3(-) (XIVSOK) (Zeise's salt)
C7H9NCl3Pt        
        Pt(II)Cl3N(-) (APTCPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl3N(-) (APTCPT) (Geo)
C7H9NCl3Pt        
        Pt(II)Cl3N(-) (APTCPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -105.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl3N(-) (APTCPT)
C12H19N2Cl3Pt     
        Pt(IV)Cl3CN2 (CEFJAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)Cl3CN2 (CEFJAY) (Geo)
C12H19N2Cl3Pt     
        Pt(IV)Cl3CN2 (CEFJAY)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -22.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)Cl3CN2 (CEFJAY)
C4H13N3Cl3Pt      
        Pt(IV)N3Cl3(+) (ENTAPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)N3Cl3(+) (ENTAPT) (Geo)
C4H13N3Cl3Pt      
        Pt(IV)N3Cl3(+) (ENTAPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   94.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)N3Cl3(+) (ENTAPT)
C5H10N3OCl3Pt     
        pt(cl3)(nh3)2pyr
REF: <B> REF: </B> L. S. Hollis and S. J. Lippard, Inorg. Chem., 22, 28709 (1983).
mer-(NH3)2-Cl3-(N-pyridonato) platinum (Geo)
Cl4Pt             
        Pt(II)Cl4(2-) (CULZIS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Cl4(2-) (CULZIS) (Geo)
Cl4Pt             
        Pt(II)Cl4(2-) (CULZIS)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -109.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Cl4(2-) (CULZIS)
C4H2N4O4Cl4Pt     
        Pt(II)N4 (BOHWOK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N4 (BOHWOK) (Geo)
C4H2N4O4Cl4Pt     
        Pt(II)N4 (BOHWOK)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   13.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N4 (BOHWOK)
C12H30P2Cl4Pt     
        cis-pt(pet3)2cl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -158.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. Takhin and H. A. Skinner, J. Chem. Soc., Dalton Trans., 2323 (1983).
cis-Pt(PEt3)2Cl4
Cl6Pt             
        Pt(IV)Cl6(2-) (DEFVUF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)Cl6(2-) (DEFVUF) (Geo)
Cl6Pt             
        Pt(IV)Cl6(2-) (DEFVUF)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)Cl6(2-) (DEFVUF)
CH3BrPt           
        methyl platinum(ii) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) bromide
CH3BrPt           
        ptch3brr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) bromide (Geo)
C4H13N3BrPt       
        Pt(II)N3Br(+) (BDETAP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)N3Br(+) (BDETAP) (Geo)
C4H13N3BrPt       
        Pt(II)N3Br(+) (BDETAP)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  128.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)N3Br(+) (BDETAP)
C15H35P2BrPt      
        pt(pet)3(c3h5)br_r
REF: <B> REF: </B> J. C. Huffman, M. P. Laurent, and J. K. Kochi, Inorg. Chem., 16, 2639 (1977).
trans-Pt(PEt3)2(Allyl)Br (Geo)
C6H12N2Br2Pt      
        Pt(II)Br2N2 (ACHPTB) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Br2N2 (ACHPTB) (Geo)
C6H12N2Br2Pt      
        Pt(II)Br2N2 (ACHPTB)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Br2N2 (ACHPTB)
OBr2Pt            
        platinum(iv) oxide dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   49.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide dibromide
OBr2Pt            
        ptobr2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide dibromide (Geo)
C4H10N2O4Br2Pt    
        Pt(II)Br2N2 (BGLYPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)Br2N2 (BGLYPT) (Geo)
C4H10N2O4Br2Pt    
        Pt(II)Br2N2 (BGLYPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -203.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)Br2N2 (BGLYPT)
CH3IPt            
        methyl platinum(ii) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) iodide
CH3IPt            
        ptch3ir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl platinum(II) iodide (Geo)
C14H14S2BrIPt     
        ptbri(phs)2r
REF: <B> REF: </B> Marangoni G., Pitteri B., Bertolasi V., Gilli P. Inorg.Chim.Acta 234, 173 (1995).
Pt(1,2-C2H4(SPh)2))BrI (Geo)
H6N2I2Pt          
        pti2(nh3)2r
REF: <B> REF: </B> Raudaschl-Sieber G., Lippert B., Britten J.F., Beauchamp A.L. Inorg. Chim. Acta 124, 213 (1986).
cis-Pt(NH3)2I2 (Geo)
C10H10N2I2Pt      
        Pt(II)I2N2 (DIPYPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)I2N2 (DIPYPT) (Geo)
C10H10N2I2Pt      
        Pt(II)I2N2 (DIPYPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)I2N2 (DIPYPT)
C4H16N4I2Pt       
        Pt(IV)N4I2(2+) (BEVMAQ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)N4I2(2+) (BEVMAQ) (Geo)
C4H16N4I2Pt       
        Pt(IV)N4I2(2+) (BEVMAQ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  358.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)N4I2(2+) (BEVMAQ)
OI2Pt             
        platinum(iv) oxide diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   64.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide diiodide
OI2Pt             
        ptoi2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Platinum(IV) oxide diiodide (Geo)
C6H6N2O2I2Pt      
        Pt(II)I2N2 (CUPCAR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)I2N2 (CUPCAR) (Geo)
C6H6N2O2I2Pt      
        Pt(II)I2N2 (CUPCAR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)I2N2 (CUPCAR)
C8H12O2I4Pt       
        Pt(IV)C2I2O2 (BIFCOI) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(IV)C2I2O2 (BIFCOI) (Geo)
C8H12O2I4Pt       
        Pt(IV)C2I2O2 (BIFCOI)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   29.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(IV)C2I2O2 (BIFCOI)
H2Pt2             
        platinum(i) hydride, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  185.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Q. Cui, D. G. Musaev, and K. Morokuma, J. Chem. Phys., 108, 8418 (1998).
Platinum(I) hydride, dimer
C12H10O2Pt2       
        pt2(cp)2(co)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt2(Cp)2(CO)2 (Geo)
Br6Pt2            
        Pt(II)2Br6(2-) (ETABPT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pt(II)2Br6(2-) (ETABPT) (Geo)
Br6Pt2            
        Pt(II)2Br6(2-) (ETABPT)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -131.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pt(II)2Br6(2-) (ETABPT)
Pt4               
        Pt4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  298.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Density Functional Theory Electronic Structure Program (DMOL), B. Delley, J. Chem. Phys. 113, 7756 (2000).
Platinum tetramer
Pt4               
        Pt4r
REF: <B> REF: </B> Density Functional Theory Electronic Structure Program (DMOL), B. Delley, J. Chem. Phys. 113, 7756 (2000).
Platinum tetramer (Geo)
Pt6               
        Pt6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  393.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Density Functional Theory Electronic Structure Program (DMOL), B. Delley, J. Chem. Phys. 113, 7756 (2000).
Pt6
Pt6               
        Pt6r
REF: <B> REF: </B> Density Functional Theory Electronic Structure Program (DMOL), B. Delley, J. Chem. Phys. 113, 7756 (2000).
Pt6 (Geo)
Au                
        gold, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  300.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Gold, cation
Au                
        gold, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   88.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Gold, atom
HAu               
        auhr
REF: <B> REF: </B> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
AuH (Geo)
CH3Au             
        auch3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl gold(I) (Geo)
CH3Au             
        methyl gold(i)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   67.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl gold(I)
C3H9Au            
        trimethyl gold(iii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   84.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Trimethyl gold(III)
H2NAu             
        amino gold(i)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Amino gold(I)
H2NAu             
        aunh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Amino gold(I) (Geo)
C2H8NAu           
        au(me)2nh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl gold(III) amine (Geo)
C2H8NAu           
        dimethyl gold(iii) amine
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   83.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl gold(III) amine
C2N2Au            
        au(cn)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) di-cyanide, anion (Geo)
C2N2Au            
        Au(I)(CN)2(-) (JEYXAM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)(CN)2(-) (JEYXAM) (Geo)
C2N2Au            
        gold(i) di-cyanide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   54.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    2.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) di-cyanide, anion
C3H3N2Au          
        Au(I)C2 (CYMIAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)C2 (CYMIAU) (Geo)
H6N3Au            
        au(nh2)3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triamino gold(III) (Geo)
H6N3Au            
        triamino gold(iii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  126.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Triamino gold(III)
H12N4Au           
        gold(iii)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III)(NH3)4 (Geo)
H12N4Au           
        gold(i)(nh3)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  154.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I)(NH3)4
H12N4Au           
        gold(i)(nh3)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I)(NH3)4 (Geo)
C4N4Au            
        Au(III)(CN)4 r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(III)(CN)4 (Geo)
C4N4Au            
        Au(III)(CN)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  155.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(III)(CN)4
C14H22N4Au        
        Au(I)N4(+) (AZEGIV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)N4(+) (AZEGIV) (Geo)
OAu               
        auor
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) oxide, anion (Geo)
OAu               
        gold(i) oxide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) oxide, anion
C2H7OAu           
        au(me)2ohr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl gold(III) hydroxide (Geo)
C2H7OAu           
        dimethyl gold(iii) hydroxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   45.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl gold(III) hydroxide
H4O2Au            
        gold(i)(h2o)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I)(H2O)2 (Geo)
H8O4Au            
        gold(i)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I)(H2O)4
H8O4Au            
        gold(i)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I)(H2O)4 (Geo)
C4O4Au            
        au(co)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold tetracarbonyl, cation (Geo)
C4O4Au            
        gold tetracarbonyl, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  141.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold tetracarbonyl, cation
FAu               
        aufr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) fluoride (Geo)
FAu               
        gold(i) fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) fluoride
CH3F2Au           
        au(me)f2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl gold(III) difluoride (Geo)
CH3F2Au           
        methyl gold(iii) difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl gold(III) difluoride
F3Au              
        auf3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III) trifluoride (Geo)
F3Au              
        Gold(III) trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III) trifluoride
F4Au              
        AuF4(-) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III) tetrafluoride, anion (Geo)
F4Au              
        gold(iii) tetrafluoride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -79.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Gold(III) tetrafluoride, anion
HF2SAu            
        auf2shr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III) difluoride thiol (Geo)
HF2SAu            
        gold(iii) difluoride thiol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    1.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(III) difluoride thiol
C4H12S2Au         
        au(me2s)2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  148.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(Me2S)2
C4H12S2Au         
        au(me2s)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(Me2S)2 (Geo)
C2H8N4S2Au        
        Au(I)S2(+) (AFAWUZ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)S2(+) (AFAWUZ) (Geo)
C2H8N4S2Au        
        Au(I)S2(+) (AFAWUZ)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  172.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(I)S2(+) (AFAWUZ)
C12H8S4Au         
        Au(IV)S4 (JEKGAH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(IV)S4 (JEKGAH) (Geo)
C12H8S4Au         
        Au(IV)S4 (JEKGAH)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  111.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(IV)S4 (JEKGAH)
ClAu              
        auclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) chloride (Geo)
ClAu              
        gold(i) chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   60.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) chloride
C4H13N3ClAu       
        Au(III)N3Cl(2+) (AEMAUP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)N3Cl(2+) (AEMAUP) (Geo)
C2H6SClAu         
        Au(I)SCl (GOJLAS) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)SCl (GOJLAS) (Geo)
Cl2Au             
        Au(I)Cl2(-) (GANJOU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)Cl2(-) (GANJOU) (Geo)
Cl2Au             
        Gold(I) dichloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) dichloride, anion
CH3Cl2Au          
        au(me)cl2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl gold(III) dichloride (Geo)
C11H10N2O2Cl2Au   
        Au(III)Cl2N2(+) (BATTOF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)Cl2N2(+) (BATTOF) (Geo)
C6H3NO3Cl2Au      
        Au(III)Cl2ON (KUDNAY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)Cl2ON (KUDNAY) (Geo)
C5H5NCl3Au        
        Au(III)NCl3 (PYAUCL10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)NCl3 (PYAUCL10) (Geo)
C6H7NOCl3Au       
        Au(III)NCl3 (HIHCIK) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)NCl3 (HIHCIK) (Geo)
Cl4Au             
        Au(III)Cl4(-) (BENYAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)Cl4(-) (BENYAU) (Geo)
Cl4Au             
        Gold(iii) tetrachloride, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(iii) tetrachloride, anion
BrAu              
        aubrr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) bromide (Geo)
BrAu              
        gold(i) bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   62.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.9 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) bromide
C2H6SBrAu         
        Au(I)SBr (GIGWAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)SBr (GIGWAU) (Geo)
C2H6SBrAu         
        Au(I)SBr (GIGWAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   10.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(I)SBr (GIGWAU)
Br2Au             
        Au(I)Br2(-) (DOYMAF) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)Br2(-) (DOYMAF) (Geo)
Br2Au             
        Gold(I) dibromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) dibromide, anion
C3H9PBr3Au        
        Au(III)Br3P (BRMPAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)Br3P (BRMPAU) (Geo)
C2H6SBr3Au        
        Au(III)SBr3 (GIGWEY) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)SBr3 (GIGWEY) (Geo)
Br4Au             
        Au(III)Br4(-) (BENBEC) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)Br4(-) (BENBEC) (Geo)
Br4Au             
        Gold(iii) tetrabromide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -66.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(iii) tetrabromide, anion
IAu               
        auir
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) iodide (Geo)
IAu               
        gold(i) iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   69.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) iodide
I2Au              
        Au(I)I2(-) (GANJUA) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)I2(-) (GANJUA) (Geo)
I2Au              
        Gold(I) diiodide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -38.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(I) diiodide, anion
I4Au              
        Au(III)I4(-) (GEJQUH) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)I4(-) (GEJQUH) (Geo)
I4Au              
        Gold(iii) tetraiodide, anion
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -26.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold(iii) tetraiodide, anion
Au2               
        au2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold, dimer (Geo)
Au2               
        gold, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   87.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Gold, dimer
C6H20N2Au2        
        Au(III)2C4N2 (DEVLUL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)2C4N2 (DEVLUL) (Geo)
C6H20N2Au2        
        Au(III)2C4N2 (DEVLUL)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  117.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(III)2C4N2 (DEVLUL)
C10H28P4Au2       
        Au(I)2P4 (DUKREG01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)2P4 (DUKREG01) (Geo)
C8H22S2Au2        
        Au(III)2C4S2 (CULYIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(III)2C4S2 (CULYIR) (Geo)
C8H22S2Au2        
        Au(III)2C4S2 (CULYIR)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   65.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Au(III)2C4S2 (CULYIR)
C12H28P2Cl2Au2    
        Au(II)2C4Cl2 (EMPLAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(II)2C4Cl2 (EMPLAU) (Geo)
C9H23P2IAu2       
        Au(II)2C5I (BIBPIL) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(II)2C5I (BIBPIL) (Geo)
C6H18P2I2Au2      
        Au(I)2P2I2 (FUWFIM) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Au(I)2P2I2 (FUWFIM) (Geo)
C12H24N4Au4       
        (au(ch3)2(cn))4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  362.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(Au(CH3)2(CN))4
C12H24N4Au4       
        (au(ch3)2(cn))4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
(Au(CH3)2(CN))4 (Geo)
Hg                
        mercury, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  690.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercury, dication
Hg                
        mercury, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  255.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Mercury, cation
Hg                
        mercury, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   14.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Mercury, atom
HHg               
        hghr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Mercury hydride (Geo)
HHg               
        mercury hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   57.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercury hydride
CH3Hg             
        methylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   40.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Methylmercury
C2H6Hg            
        dimethylmercury, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  233.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Dimethylmercury, cation
C2H6Hg            
        dimethylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Tl. P. Fahler, J. Ulman, W. A. Nugent, J. K. Kochi, Inorg. Chem. 15, 2544 (1976).
Dimethylmercury
C4H10Hg           
        diethylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    8.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Tl. P. Fahler, J. Ulman, W. A. Nugent, J. K. Kochi, Inorg. Chem. 15, 2544 (1976).
Diethylmercury
C6H14Hg           
        di-n-propylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    8.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> Tl. P. Fahler, J. Ulman, W. A. Nugent, J. K. Kochi, Inorg. Chem. 15, 2544 (1976).
Di-n-propylmercury
C6H14Hg           
        diisopropylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    9.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Diisopropylmercury
C12H10Hg          
        diphenylmercury
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    8.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Diphenylmercury
C2H3NHg           
        hgmecnr
REF: <B> REF: </B> N. Iwasaki, Bull. Chem. Soc. Japan, 49, 2735 (1976).
Methylmercuric cyanide (Geo)
C2H3NHg           
        methylmercuric cyanide
REF: <B>Dipole:</B>    4.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> C. A. Rego, P. A. Cox, J. Chem. Phys., 89, 124 (1988).
Methylmercuric cyanide
C2N2Hg            
        hg(cn)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(CN)2 (Geo)
C2N2Hg            
        mercuric cyanide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   91.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercuric cyanide
OHg               
        hgor
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury oxide (Geo)
C9H12NOHg         
        hg(ii)cn(+) (bavmug) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)CN(+) (BAVMUG) (Geo)
C9H12NOHg         
        hg(ii)cn(+) (bavmug)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  138.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)CN(+) (BAVMUG)
C8H6O2Hg          
        hg(ii)c2 (begveo) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)C2 (BEGVEO) (Geo)
C8H6O2Hg          
        hg(ii)c2 (begveo)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   17.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)C2 (BEGVEO)
C4H7N2O2Hg        
        hg(ii)n2 (hgacam) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)N2 (HGACAM) (Geo)
C4H7N2O2Hg        
        hg(ii)n2 (hgacam)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)N2 (HGACAM)
C4H6O4Hg          
        hg(ii)o2 (hgacet10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)O2 (HGACET10) (Geo)
C4H6O4Hg          
        hg(ii)o2 (hgacet10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -170.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)O2 (HGACET10)
FHg               
        hgfr
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury fluoride (Geo)
FHg               
        mercury fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercury fluoride
F2Hg              
        hgf2r
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury difluoride (Geo)
F2Hg              
        mercury difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -70.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury difluoride
C2F6Hg            
        hgme2r
REF: <B> REF: </B> H. Oberhammer, J. Mol. Struct., 48, 389 (1978).
Ditrifluoromethyl mercury (Geo)
C16H36P2Hg        
        hg(ii)p2 (kasdaj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)P2 (KASDAJ) (Geo)
SHg               
        mercury sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   58.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Mercury sulfide
C4H6N4S2Hg        
        hg(ii)s2n2 (enhgtc10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)S2N2 (ENHGTC10) (Geo)
C4H6N4S2Hg        
        hg(ii)s2n2 (enhgtc10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  121.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)S2N2 (ENHGTC10)
C4H6O4S2Hg        
        hg(ii)s2 (aqonoj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)S2 (AQONOJ) (Geo)
C4H6O4S2Hg        
        hg(ii)s2 (aqonoj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -163.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)S2 (AQONOJ)
C10H20N2S4Hg      
        hg(ii)s4 (hgetcb10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)S4 (HGETCB10) (Geo)
C10H20N2S4Hg      
        hg(ii)s4 (hgetcb10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)S4 (HGETCB10)
C4H8N6S4Hg        
        hg(ii)s4 (hgthur) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)S4 (HGTHUR) (Geo)
C4H8N6S4Hg        
        hg(ii)s4 (hgthur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)S4 (HGTHUR)
ClHg              
        hgclr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Mercury chloride (Geo)
ClHg              
        mercury chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   20.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercury chloride
CH3ClHg           
        hgmeclr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Methylmercuric chloride (Geo)
CH3ClHg           
        methylmercuric chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -12.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
Methylmercuric chloride
C2H5ClHg          
        ethylmercuric chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -15.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> V. N. Baidin, Y. V. Chizhov, N. M. Timoshenko, O. K. Sokolikova, Yu. K. Grishin, Yu. A. Ustynyuk, J. Struct. Chem. (Engl. Transl.) 22, 616 (1981).
Ethylmercuric chloride
C3H7ClHg          
        n-propylmercuric chloride
REF: <B>I.P.:</B>   10.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> V. N. Baidin, Y. V. Chizhov, N. M. Timoshenko, O. K. Sokolikova, Yu. K. Grishin, Yu. A. Ustynyuk, J. Struct. Chem. (Engl. Transl.) 22, 616 (1981).
n-Propylmercuric chloride
Cl2Hg             
        hg(ii)cl2 (bithiv10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Cl2 (BITHIV10) (Geo)
Cl2Hg             
        hg(ii)cl2 (bithiv10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -32.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Cl2 (BITHIV10)
Cl2Hg             
        hgcl2r
REF: <B> REF: </B> K. Kashiwabara, S. Konaka, N. M. Kimura, Bull. Chem. Soc. Japan, 46, 410 (1973).
Mercury dichloride (Geo)
Cl2Hg             
        mercury dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -35.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
REF: <B>Dipole:</B>    1.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   11.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
Mercury dichloride
C12H24O6Cl2Hg     
        18-Crown-6-dichloro-mercury(II) (CESZOP) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-dichloro-mercury(II) (CESZOP) (Geo)
C12H30P2Cl2Hg     
        hg(ii)p2cl2 (cltehg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)P2Cl2 (CLTEHG) (Geo)
C2H10N6S2Cl2Hg    
        hg(ii)cl2s2 (ctschg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Cl2S2 (CTSCHG) (Geo)
C2H10N6S2Cl2Hg    
        hg(ii)cl2s2 (ctschg)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   11.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Cl2S2 (CTSCHG)
Cl3Hg             
        hg(ii)cl3(-) (dotlih) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Cl3(-) (DOTLIH) (Geo)
Cl3Hg             
        hg(ii)cl3(-) (dotlih)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -133.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Cl3(-) (DOTLIH)
Cl4Hg             
        hg(ii)cl4(2-) (begziw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Cl4(2-) (BEGZIW) (Geo)
Cl4Hg             
        hg(ii)cl4(2-) (begziw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Cl4(2-) (BEGZIW)
Cl4Hg             
        [hg(ii)cl4](=)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -144.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Hg(II)Cl4](=)
Cl4Hg             
        [hg(ii)cl4](=)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Hg(II)Cl4](=) (Geo)
BrHg              
        hgbrr
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury bromide (Geo)
BrHg              
        mercury bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury bromide
CH3BrHg           
        hgmebrr
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Methylmercuric bromide (Geo)
CH3BrHg           
        methylmercuric bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.1 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.2 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
Methylmercuric bromide
C2H5BrHg          
        ethylmercuric bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    2.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Ethylmercuric bromide
Br2Hg             
        hg(ii)br2 (acnhgb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Br2 (ACNHGB) (Geo)
Br2Hg             
        hg(ii)br2 (acnhgb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Br2 (ACNHGB)
Br2Hg             
        hgbr2r
REF: <B> REF: </B> P. W. Allen, L. E. Sutton, Acta. Crystallogr. 3, 46 (1950).
Mercury dibromide (Geo)
Br2Hg             
        mercury dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -20.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
REF: <B>Dipole:</B>    1.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
REF: <B>I.P.:</B>   10.6 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
Mercury dibromide
C12H24O6Br2Hg     
        18-Crown-6-dibromo-mercury(ii) (POLKEG) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-dibromo-mercury(ii) (POLKEG) (Geo)
Br4Hg             
        hg(ii)br4(2-) (bopgoc11) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Br4(2-) (BOPGOC11) (Geo)
Br4Hg             
        hg(ii)br4(2-) (bopgoc11)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Br4(2-) (BOPGOC11)
IHg               
        hgir
REF: <B> REF: </B> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Mercury iodide (Geo)
CH3IHg            
        hgmeir
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Methylmercuric iodide (Geo)
CH3IHg            
        methylmercuric iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    5.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    1.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Methylmercuric iodide
C2H5IHg           
        ethylmercuric iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    3.0 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Ethylmercuric iodide
I2Hg              
        hgi2r
REF: <B> REF: </B> V. P. Spiridonov, A. G. Gershikov, B. S. Butayev, J. Mol. Struct., 52, 53 (1979).
Mercury diiodide (Geo)
I2Hg              
        mercury diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).
Mercury diiodide
C12H24O6I2Hg      
        18-Crown-6-diiodo-mercury(ii) (DENZUR01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-diiodo-mercury (DENZUR03) (Geo)
C2H8N4S2I2Hg      
        hg(ii)s2i2 (hgitur) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)S2I2 (HGITUR) (Geo)
C2H8N4S2I2Hg      
        hg(ii)s2i2 (hgitur)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)S2I2 (HGITUR)
I4Hg              
        hg(ii)i4(2-) (dufhob10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)I4(2-) (DUFHOB10) (Geo)
I4Hg              
        hg(ii)i4(2-) (dufhob10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -87.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)I4(2-) (DUFHOB10)
Hg2               
        mercury dimer, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  244.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Mercury dimer, cation
Hg2               
        mercury, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   26.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    9.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Mercury, dimer
C4O4F6Hg2         
        hg(i)hgo (hgflac10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(I)HgO (HGFLAC10) (Geo)
C4O4F6Hg2         
        hg(i)hgo (hgflac10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -463.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(I)HgO (HGFLAC10)
C4F14Hg2          
        (mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury_(TUQSUT) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury_(TUQSUT) (Geo)
CH2Cl2Hg2         
        hg(ii)ccl (clhgma) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)CCl (CLHGMA) (Geo)
CH2Cl2Hg2         
        hg(ii)ccl (clhgma)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -18.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)CCl (CLHGMA)
C6H18P2Cl4Hg2     
        hg(ii)pcl3 (mphgcl10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)PCl3 (MPHGCL10) (Geo)
Cl6Hg2            
        hg(ii)cl4(2-) (deymup) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)Cl4(2-) (DEYMUP) (Geo)
Cl6Hg2            
        hg(ii)cl4(2-) (deymup)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -222.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)Cl4(2-) (DEYMUP)
C4H4N2I4Hg2       
        hg(ii)ni2 (eworen) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)NI2 (EWOREN) (Geo)
C4H4N2I4Hg2       
        hg(ii)ni2 (eworen)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)NI2 (EWOREN)
HC2OCl3Hg3        
        hg(ii)ccl (biyfiy) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)CCl (BIYFIY) (Geo)
HC2OCl3Hg3        
        hg(ii)ccl (biyfiy)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -42.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)CCl (BIYFIY)
HC2OBr3Hg3        
        hg(ii)cbr (biyfoe) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Hg(II)CBr (BIYFOE) (Geo)
HC2OBr3Hg3        
        hg(ii)cbr (biyfoe)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -27.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Hg(II)CBr (BIYFOE)
Tl                
        thallium (+++)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> 1347.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Thallium (+++)
Tl                
        thallium, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  658.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Thallium, dication
Tl                
        thallium, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  184.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Thallium, cation
Tl                
        thallium, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Thallium, atom
C2H6Tl            
        tl(iii)c2(+) (dmtlaz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)C2(+) (DMTLAZ) (Geo)
C2H6Tl            
        tl(iii)c2(+) (dmtlaz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  208.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)C2(+) (DMTLAZ)
C3H9Tl            
        tl(iii)c3 (tmettl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)C3 (TMETTL) (Geo)
C3H9Tl            
        tl(iii)c3 (tmettl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   47.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)C3 (TMETTL)
C5H5Tl            
        c5h5tlr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Cyclopentadienyl thallium (Geo)
C5H5Tl            
        thallium cyclopentadienyl
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   43.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium cyclopentadienyl
C9H21N3Tl         
        tl(i)n3(+) (ducdio) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(I)N3(+) (DUCDIO) (Geo)
C9H21N3Tl         
        tl(i)n3(+) (ducdio)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  140.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(I)N3(+) (DUCDIO)
C6H24N6Tl         
        tl(iii)n6(3+) (bowkih) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)N6(3+) (BOWKIH) (Geo)
C6H24N6Tl         
        tl(iii)n6(3+) (bowkih)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  632.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)N6(3+) (BOWKIH)
C8H18N6Tl         
        tl(iii)n4c2(+) (luwwij) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)N4C2(+) (LUWWIJ) (Geo)
C8H18N6Tl         
        tl(iii)n4c2(+) (luwwij)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  260.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)N4C2(+) (LUWWIJ)
BO2Tl             
        tlbo2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
TlBO2 (Geo)
C7H13O2Tl         
        tl(iii)c2o2 (mtlaca) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)C2O2 (MTLACA) (Geo)
C7H13O2Tl         
        tl(iii)c2o2 (mtlaca)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -45.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)C2O2 (MTLACA)
C27H18N3O3Tl      
        thallium tris-8-quinolinol r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium tris-8-quinolinol (Geo)
C27H18N3O3Tl      
        thallium tris-8-quinolinol
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   71.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium tris-8-quinolinol
H7O4Tl            
        tloh.3(h2o)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -176.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TlOH.3(H2O)
H7O4Tl            
        tloh.3(h2o)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
TlOH.3(H2O) (Geo)
H8O4Tl            
        tl(i)(h2o)4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -69.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(I)(H2O)4
H8O4Tl            
        tl(i)(h2o)4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(I)(H2O)4 (Geo)
H12O6Tl           
        tl(iii)(h2o)6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  498.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)(H2O)6
H12O6Tl           
        tl(iii)(h2o)6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)(H2O)6 (Geo)
C6H9O6Tl          
        thallium(iii) tris-acetate r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium(III) tris-acetate (Geo)
C6H9O6Tl          
        thallium(iii) tris-acetate
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -232.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium(III) tris-acetate
C8H12O8Tl         
        tl(iii)o8(-) (thacth) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)O8(-) (THACTH) (Geo)
C8H12O8Tl         
        tl(iii)o8(-) (thacth)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -395.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)O8(-) (THACTH)
C10H12N2O8Tl      
        thallium(iii)(edta) r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium(III)(EDTA) (Geo)
C10H12N2O8Tl      
        thallium(iii)(edta)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -318.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Thallium(III)(EDTA)
FTl               
        thallium fluoride
Thallium fluoride
FTl               
        tlfr
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Thallium fluoride (TlF) (Geo)
H10O5FTl          
        [tl(iii)f(h2o)5](2+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  162.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)F(H2O)5](2+)
H10O5FTl          
        [tl(iii)f(h2o)5](2+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)F(H2O)5](2+) (Geo)
H8O4F2Tl          
        trans-tl(iii)f2(h2o)4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)F2(H2O)4(+)
H8O4F2Tl          
        trans-tl(iii)f2(h2o)4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)F2(H2O)4(+) (Geo)
C12H24O6F6PTl     
        Tl(I)O6F3 (EMAPAJ) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(I)O6F3 (EMAPAJ) (Geo)
C3H6NS2Tl         
        tl(i)s2 (mdtctl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(I)S2 (MDTCTL) (Geo)
C3H6NS2Tl         
        tl(i)s2 (mdtctl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    7.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(I)S2 (MDTCTL)
C6H12S3Tl         
        tl(i)s3(+) (sityav) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(I)S3(+) (SITYAV) (Geo)
C6H12S3Tl         
        tl(i)s3(+) (sityav)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  130.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(I)S3(+) (SITYAV)
C15H12N3O3S3Tl    
        tl(iii)o3s3 (jivqek) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)O3S3 (JIVQEK) (Geo)
C15H12N3O3S3Tl    
        tl(iii)o3s3 (jivqek)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   93.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)O3S3 (JIVQEK)
C12H8S4Tl         
        tl(iii)s4(-) (tubmim) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)S4(-) (TUBMIM) (Geo)
C12H8S4Tl         
        tl(iii)s4(-) (tubmim)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   15.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)S4(-) (TUBMIM)
C9H18N3S6Tl       
        tl(iii)s6 (mscthl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)S6 (MSCTHL) (Geo)
C9H18N3S6Tl       
        tl(iii)s6 (mscthl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)S6 (MSCTHL)
ClTl              
        thallium chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  209.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Thallium chloride, cation
ClTl              
        thallium chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Thallium chloride
ClTl              
        tlclr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Thallium chloride (Geo)
H10O5ClTl         
        [tl(iii)cl(h2o)5](2+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  172.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)Cl(H2O)5](2+)
H10O5ClTl         
        [tl(iii)cl(h2o)5](2+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)Cl(H2O)5](2+) (Geo)
H8O4Cl2Tl         
        trans-tl(iii)cl2(h2o)4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -53.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)Cl2(H2O)4(+)
H8O4Cl2Tl         
        trans-tl(iii)cl2(h2o)4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)Cl2(H2O)4(+) (Geo)
Cl4Tl             
        tl(iii)cl4(-) (encotl) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)Cl4(-) (ENCOTL) (Geo)
Cl4Tl             
        tl(iii)cl4(-) (encotl)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -146.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)Cl4(-) (ENCOTL)
Cl5Tl             
        tl(iii)cl5(2-) (dakwui) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)Cl5(2-) (DAKWUI) (Geo)
Cl5Tl             
        tl(iii)cl5(2-) (dakwui)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -155.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)Cl5(2-) (DAKWUI)
BrTl              
        thallium bromide, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  203.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Thallium bromide, cation
BrTl              
        thallium bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -9.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Thallium bromide
BrTl              
        tlbrr
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Thallium bromide (Geo)
H10O5BrTl         
        [tl(iii)br(h2o)5](2+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  175.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)Br(H2O)5](2+)
H10O5BrTl         
        [tl(iii)br(h2o)5](2+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)Br(H2O)5](2+) (Geo)
C8N4S4BrTl        
        tl(iii)s4br(2-) (bihhuv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)S4Br(2-) (BIHHUV) (Geo)
C8N4S4BrTl        
        tl(iii)s4br(2-) (bihhuv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  106.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)S4Br(2-) (BIHHUV)
H8O4Br2Tl         
        trans-tl(iii)br2(h2o)4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)Br2(H2O)4(+)
H8O4Br2Tl         
        trans-tl(iii)br2(h2o)4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)Br2(H2O)4(+) (Geo)
C10H10N2Br3Tl     
        tl(iii)n2br3 (cejmot) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)N2Br3 (CEJMOT) (Geo)
C10H10N2Br3Tl     
        tl(iii)n2br3 (cejmot)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   27.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)N2Br3 (CEJMOT)
Br4Tl             
        tl(iii)br4(-) (cafsux) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)Br4(-) (CAFSUX) (Geo)
Br4Tl             
        tl(iii)br4(-) (cafsux)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -115.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)Br4(-) (CAFSUX)
Br5Tl             
        tl(iii)br5(2-) (baqwul) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)Br5(2-) (BAQWUL) (Geo)
Br5Tl             
        tl(iii)br5(2-) (baqwul)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -121.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)Br5(2-) (BAQWUL)
Br6Tl             
        tl(iii)br6(3-) (feqxii) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)Br6(3-) (FEQXII) (Geo)
Br6Tl             
        tl(iii)br6(3-) (feqxii)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -56.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)Br6(3-) (FEQXII)
ITl               
        thallium iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    1.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    8.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Thallium iodide
ITl               
        tlir
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Thallium iodide (Geo)
H10O5ITl          
        [tl(iii)i(h2o)5](2+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  174.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)I(H2O)5](2+)
H10O5ITl          
        [tl(iii)i(h2o)5](2+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
[Tl(III)I(H2O)5](2+) (Geo)
H8O4I2Tl          
        trans-tl(iii)i2(h2o)4(+)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -31.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)I2(H2O)4(+)
H8O4I2Tl          
        trans-tl(iii)i2(h2o)4(+)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
trans-Tl(III)I2(H2O)4(+) (Geo)
I4Tl              
        tl(iii)i4(-) (bokhue) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Tl(III)I4(-) (BOKHUE) (Geo)
I4Tl              
        tl(iii)i4(-) (bokhue)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -80.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Tl(III)I4(-) (BOKHUE)
F2Tl2             
        tl2f2r
REF: <B> REF: </B> J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
Thallium fluoride dimer (Geo)
Cl2Tl2            
        thallium chloride dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -49.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Thallium chloride dimer
Pb                
        lead, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  217.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Lead, cation
Pb                
        lead, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Lead, atom
HPb               
        lead hydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   56.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.
Lead hydride
HPb               
        pbhr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead hydride (Geo)
H4Pb              
        lead tetrahydride (plumbane)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   59.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> F. E. Saalfeld, H. Svec, J. Inorg. Chem., 2, 46 (1963).
Lead tetrahydride (plumbane)
LiPb              
        lithium plumbide
REF: <B>I.P.:</B>    6.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium plumbide
C3H9Pb            
        trimethyllead, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  200.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
Trimethyllead, cation
C3H9Pb            
        trimethyllead
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
Trimethyllead
C4H12Pb           
        pb(iv)c4 (vadrau) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(IV)C4 (VADRAU) (Geo)
C4H12Pb           
        pb(iv)c4 (vadrau)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   30.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)C4 (VADRAU)
C4H12Pb           
        pbme4r
REF: <B> REF: </B> T. Oyamada, T. Iijima, M. Kimura, Bull. Chem. Soc. Japan, 44, 2638 (1971).
Tetramethyllead (Geo)
C4H12Pb           
        tetramethyllead
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   32.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. K. Kochi, "Organometallic Mechanisms and Catalysis"; Academic Press: New York, 1978, p 454.
Tetramethyllead
C7H18Pb           
        t-butyltrimethyllead
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
REF: <B>I.P.:</B>    8.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
t-Butyltrimethyllead
C8H20Pb           
        tetraethyllead
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   18.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    8.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. K. Kochi, "Organometallic Mechanisms and Catalysis"; Academic Press: New York, 1978, p 454.
Tetraethyllead
C10H10Pb          
        Bicyclopentadienyllead (plumbocene)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>    7.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bicyclopentadienyllead (plumbocene)
C10H10Pb          
        pb(cp)2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bicyclopentadienyllead (plumbocene) (Geo)
C16H26N2Pb        
        pb(ii)(cp)2n2 (todhoj01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)(Cp)2N2 (TODHOJ01) (Geo)
C16H26N2Pb        
        pb(ii)(cp)2n2 (todhoj01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   72.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)(Cp)2N2 (TODHOJ01)
OPb               
        lead oxide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, J. L. Curnutt, A. T. Hu, H. Prophet, A. N. Syverud, L. C. Walker, J. Phys. Chem. Ref. Data, 3, 311, (1974).
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
REF: <B>I.P.:</B>    9.1 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. F. Zmbov, M. Miletic, Adv. Mass Spect., 7A, 573 (1978).
Lead oxide
OPb               
        pbor
REF: <B> REF: </B> F. J. Lovas, E. Tiemann, J. Phys. Chem. Ref. Data 3, 609 (1974).
Lead oxide (Geo)
O2Pb              
        lead dioxide
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> K. F. Zmbov, M. Miletic, Adv. Mass Spect., 7A, 573 (1978).
Lead dioxide
C7H6NO2Pb         
        pb(ii)o2(+) (ambopb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)O2(+) (AMBOPB) (Geo)
C7H6NO2Pb         
        pb(ii)o2(+) (ambopb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  123.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)O2(+) (AMBOPB)
C14H12N2O4Pb      
        pb(ii)o4 (abzopb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)O4 (ABZOPB) (Geo)
C14H12N2O4Pb      
        pb(ii)o4 (abzopb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -128.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)O4 (ABZOPB)
C6H6N6O5Pb        
        pb(ii)o3n2 (lewpim) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)O3N2 (LEWPIM) (Geo)
C6H6N6O5Pb        
        pb(ii)o3n2 (lewpim)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -48.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)O3N2 (LEWPIM)
C12H14O6Pb        
        pb(iv)o6c (nestag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(IV)O6C (NESTAG) (Geo)
C12H14O6Pb        
        pb(iv)o6c (nestag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -225.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)O6C (NESTAG)
FPb               
        lead fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -19.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead fluoride
FPb               
        pbfr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead fluoride (Geo)
F2Pb              
        lead difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -104.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   11.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Novak, A. W. Potts, J. Chem. Soc., Dalton Trans., 2211 (1983).
Lead difluoride
F2Pb              
        pbf2r
REF: <B> REF: </B> A. V. Demidov, A. G. Gershikov, E. Z. Zasorin, V. P. Spiridonov, A. A. Ivanov, J. Struct. Chem., 24, 9 (1983).
Lead difluoride (Geo)
SPb               
        lead sulfide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   31.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Lead sulfide
SPb               
        pbsr
REF: <B> REF: </B> F. J. Lovas, E. Tiemann, J. Phys. Chem. Ref. Data 3, 609 (1974).
Lead sulfide (Geo)
C4H12SPb          
        pb(ch3)3(ch3s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   22.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(CH3)3(CH3S)
C4H12SPb          
        pb(ch3)3(ch3s)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(CH3)3(CH3S) (Geo)
H2F3SPb           
        Pb(+)F3.H2S
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  104.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(+)F3.H2S
H2F3SPb           
        pb(+)f3.h2sr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(+)F3.H2S (Geo)
C2H4S2Pb          
        pb(ii)s2 (diswil) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)S2 (DISWIL) (Geo)
C2H4S2Pb          
        pb(ii)s2 (diswil)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)S2 (DISWIL)
C4H12N2S2Pb       
        pb(ii)n2s2 (xussuz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)N2S2 (XUSSUZ) (Geo)
C4H12N2S2Pb       
        pb(ii)n2s2 (xussuz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)N2S2 (XUSSUZ)
C14H28N2S4Pb      
        pb(ii)s4 (iptcpb) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)S4 (IPTCPB) (Geo)
C14H28N2S4Pb      
        pb(ii)s4 (iptcpb)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)S4 (IPTCPB)
C8N4S4Pb          
        pb(ii)s4(2-) (kajmud) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)S4(2-) (KAJMUD) (Geo)
C8N4S4Pb          
        pb(ii)s4(2-) (kajmud)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  110.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)S4(2-) (KAJMUD)
C6H12N2O2S4Pb     
        pb(ii)o2n2 (iclmsx) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)O2N2 (ICLMSX) (Geo)
C6H12N2O2S4Pb     
        pb(ii)o2n2 (iclmsx)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -16.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)O2N2 (ICLMSX)
ClPb              
        lead chloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  178.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead chloride, cation
ClPb              
        lead chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    3.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead chloride
C3H9ClPb          
        trimethyllead chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -1.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
Trimethyllead chloride
Cl2Pb             
        lead dichloride, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  195.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead dichloride, cation
Cl2Pb             
        lead dichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -41.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>   10.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Novak, A. W. Potts, J. Electron Spect. Rel. Phenom. 33, 1 (1984).
Lead dichloride
Cl2Pb             
        pbcl2r
REF: <B> REF: </B> I. Hargittai, J. Mol. Struct., 100, 129 (1983).
Lead dichloride (Geo)
C12H24O6Cl2Pb     
        18-Crown-6-dichloro-lead(II) (NOMJUV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-dichloro-lead(II) (NOMJUV) (Geo)
H4S2Cl2Pb         
        pb(iv)cl2.2(h2s)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  453.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)Cl2.2(H2S)
H4S2Cl2Pb         
        pb(iv)cl2.2(h2s)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)Cl2.2(H2S) (Geo)
Cl4Pb             
        lead tetrachloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -132.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Lead tetrachloride
Cl4Pb             
        pbcl4r
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead tetrachloride (Geo)
C6H5Cl5Pb         
        pb(iv)cl5c(2-) (febgoi01) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(IV)Cl5C(2-) (FEBGOI01) (Geo)
C6H5Cl5Pb         
        pb(iv)cl5c(2-) (febgoi01)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -123.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)Cl5C(2-) (FEBGOI01)
SePb              
        lead selenide
REF: <B>Dipole:</B>    3.3 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Lead selenide
SePb              
        pbser
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Lead selenide (Geo)
BrPb              
        lead bromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   16.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead bromide
BrPb              
        pbbrr
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead bromide (Geo)
Br2Pb             
        lead dibromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -24.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    9.8 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Novak, A. W. Potts, J. Electron Spect. Rel. Phenom. 33, 1 (1984).
Lead dibromide
Br2Pb             
        pbbr2r
REF: <B> REF: </B> A. V. Demidov, A. G. Gershikov, E. Z. Zasorin, V. P. Spiridonov, A. A. Ivanov, J. Struct. Chem., 24, 9 (1983).
Lead dibromide (Geo)
C12H24O6Br2Pb     
        18-Crown-6-dibromo-lead(II) (RUMQEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-dibromo-lead(II) (RUMQEV) (Geo)
C4H12O2S2Br2Pb    
        pb(ii)br2o2 (brdmsp) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)Br2O2 (BRDMSP) (Geo)
C4H12O2S2Br2Pb    
        pb(ii)br2o2 (brdmsp)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -117.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)Br2O2 (BRDMSP)
C4H12O2S2Br2Pb    
        PbBrO r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Dibromo-bis(dimethylsulfoxide) lead(ii) (Geo)
TePb              
        lead telluride
REF: <B>Dipole:</B>    2.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
Lead telluride
TePb              
        pbter
REF: <B> REF: </B> M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).
Lead telluride (Geo)
IPb               
        lead iodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead iodide
IPb               
        pbir
REF: <B> REF: </B> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead iodide (Geo)
I2Pb              
        lead diiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
REF: <B>I.P.:</B>    8.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Novak, A. W. Potts, J. Electron Spect. Rel. Phenom. 33, 1 (1984).
Lead diiodide
I2Pb              
        pbi2r
REF: <B> REF: </B> A. V. Demidov, A. G. Gershikov, E. Z. Zasorin, V. P. Spiridonov, A. A. Ivanov, J. Struct. Chem., 24, 9 (1983).
Lead diiodide (Geo)
C12H24O6I2Pb      
        18-Crown-6-diiodo-lead(II) (TOJPIR) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
18-Crown-6-diiodo-lead(II) (TOJPIR) (Geo)
C12H24O6I2Pb      
        pb(ii)o6i2 (tojpir) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)O6I2 (TOJPIR) (Geo)
C12H24O6I2Pb      
        pb(ii)o6i2 (tojpir)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -267.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)O6I2 (TOJPIR)
I6Pb              
        pb(iv)i6(2-) (follib) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(IV)I6(2-) (FOLLIB) (Geo)
I6Pb              
        pb(iv)i6(2-) (follib)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -67.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(IV)I6(2-) (FOLLIB)
Pb2               
        lead, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   79.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Lead, dimer
C6H18Pb2          
        hexamethyldiplumbane
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   38.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
REF: <B>I.P.:</B>    7.4 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).
Hexamethyldiplumbane
C6H18Pb2          
        pb2me6r
REF: <B> REF: </B> H. A. Skinner, L. E. Sutton, Trans. Farad. Soc., 36, 1209 (1940).
Hexamethyldiplumbane (Geo)
C20H30B2F8Pb2     
        pb(ii)(cp)f2 (valvot) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)(Cp)F2 (VALVOT) (Geo)
C8N4S4Pb2         
        pb(ii)s3 (gigbih) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Pb(II)S3 (GIGBIH) (Geo)
C8N4S4Pb2         
        pb(ii)s3 (gigbih)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  217.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Pb(II)S3 (GIGBIH)
I6Pb2             
        bis(mu-2-iodo)-tetrakis(iodo)-di-lead_(GOGNEV) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
bis(mu-2-iodo)-tetrakis(iodo)-di-lead (GOGNEV) (Geo)
Bi                
        bismuth, dication
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  606.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Bismuth, dication
Bi                
        bismuth, cation
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  218.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.
Bismuth, cation
Bi                
        bismuth, atom
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   50.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
Bismuth, atom
H3Bi              
        bih3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth trihydride (Geo)
H3Bi              
        bismuth trihydride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   25.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    0.4 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth trihydride
LiBi              
        lithium bismuthide
REF: <B>I.P.:</B>    6.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Lithium bismuthide
C3H9Bi            
        bime3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Trimethylbismuth (Geo)
C3H9Bi            
        trimethylbismuth
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   46.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Trimethylbismuth
C5H5Bi            
        c5h5bi (bismin)
REF: <B>I.P.:</B>    7.9 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
C5H5Bi (Bismin)
C6H15Bi           
        triethylbismuth
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   51.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Triethylbismuth
C18H15Bi          
        triphenylbismuth
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  138.6 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
REF: <B>I.P.:</B>    7.5 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Triphenylbismuth
H4NBi             
        bih2-nh2
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   48.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiH2-NH2
H4NBi             
        bih2-nh2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiH2-NH2 (Geo)
C6H9O6Bi          
        bi(iii)o6 (jujvuf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)O6 (JUJVUF) (Geo)
C6H9O6Bi          
        bi(iii)o6 (jujvuf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -253.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)O6 (JUJVUF)
C16H24N4O8Bi      
        bi(iii)o4n4(-) (hadrag) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)O4N4(-) (HADRAG) (Geo)
C16H24N4O8Bi      
        bi(iii)o4n4(-) (hadrag)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -326.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)O4N4(-) (HADRAG)
C5H5O10Bi         
        bi(iii)o10(2-) (cavzuu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)O10(2-) (CAVZUU) (Geo)
FBi               
        bismuth fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -7.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Bismuth fluoride
C2H6FBi           
        dimethyl bismuth fluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -14.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl bismuth fluoride
C2H6FBi           
        me2bifr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl bismuth fluoride (Geo)
C24H20FBi         
        bi(v)c4f (ilikap) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(V)C4F (ILIKAP) (Geo)
C24H20FBi         
        bi(v)c4f (ilikap)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  171.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(V)C4F (ILIKAP)
F2Bi              
        bif2r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth difluoride (Geo)
F2Bi              
        bismuth difluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -47.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth difluoride
C18H15F2Bi        
        bi(v)c2f3 (xulfuf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(V)C2F3 (XULFUF) (Geo)
C18H15F2Bi        
        bi(v)c2f3 (xulfuf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   76.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(V)C2F3 (XULFUF)
F3Bi              
        bif3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth trifluoride (Geo)
F3Bi              
        bismuth trifluoride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -89.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.8 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>I.P.:</B>   12.0 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bismuth trifluoride
F4Bi              
        bif4(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -230.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiF4(-)
F4Bi              
        bif4(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiF4(-) (Geo)
F6Bi              
        bif6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -224.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiF6(-)
F6Bi              
        bif6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiF6(-) (Geo)
C4H12N2S2Bi       
        bi(iii)n2s2(+) (femwup) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)N2S2(+) (FEMWUP) (Geo)
C4H12N2S2Bi       
        bi(iii)n2s2(+) (femwup)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  145.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)N2S2(+) (FEMWUP)
C6H18N3S3Bi       
        bi(iii)n3s3 (femwoj) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)N3S3 (FEMWOJ) (Geo)
C6H18N3S3Bi       
        bi(iii)n3s3 (femwoj)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    4.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)N3S3 (FEMWOJ)
C10H11O2S4Bi      
        bi(iii)s4c (benxun) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)S4C (BENXUN) (Geo)
C10H11O2S4Bi      
        bi(iii)s4c (benxun)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -10.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)S4C (BENXUN)
C6H24N12S6Bi      
        bi(iii)s6(3+) (clbitu) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)S6(3+) (CLBITU) (Geo)
C6H24N12S6Bi      
        bi(iii)s6(3+) (clbitu)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  546.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)S6(3+) (CLBITU)
C6H9O3S6Bi        
        bi(iii)s6 (fexmaw) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)S6 (FEXMAW) (Geo)
C6H9O3S6Bi        
        bi(iii)s6 (fexmaw)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -82.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)S6 (FEXMAW)
ClBi              
        bismuth chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    6.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.
Bismuth chloride
C2H6ClBi          
        dimethyl bismuth chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    0.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.7 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl bismuth chloride
C2H6ClBi          
        me2biclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dimethyl bismuth chloride (Geo)
C4H10ClBi         
        diethyl bismuth chloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -8.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    5.2 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diethyl bismuth chloride
C4H10ClBi         
        et2biclr
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Diethyl bismuth chloride (Geo)
C11H11N2Cl2Bi     
        bi(iii)n2ccl2 (ediged) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)N2CCl2 (EDIGED) (Geo)
C11H11N2Cl2Bi     
        bi(iii)n2ccl2 (ediged)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   28.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)N2CCl2 (EDIGED)
Cl3Bi             
        bi(iii)cl3 (fapyok) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Cl3 (FAPYOK) (Geo)
Cl3Bi             
        bi(iii)cl3 (fapyok)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Cl3 (FAPYOK)
Cl3Bi             
        bicl3r
REF: <B> REF: </B> M. Hargittai, Coord. Chem. Rev., 91, 35 (1988).
Bismuth trichloride (Geo)
Cl3Bi             
        bismuth trichloride
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -40.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    4.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth trichloride
Cl4Bi             
        bi(iii)cl4(-) (fercbi10) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Cl4(-) (FERCBI10) (Geo)
Cl4Bi             
        bi(iii)cl4(-) (fercbi10)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Cl4(-) (FERCBI10)
Cl4Bi             
        bicl4(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -160.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiCl4(-)
Cl4Bi             
        bicl4(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiCl4(-) (Geo)
Cl6Bi             
        bicl6(-)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -120.7 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiCl6(-)
Cl6Bi             
        bicl6(-)r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
BiCl6(-) (Geo)
Cl6Bi             
        bi(iii)cl6(3-) (acayaf) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Cl6(3-) (ACAYAF) (Geo)
Cl6Bi             
        bi(iii)cl6(3-) (acayaf)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Cl6(3-) (ACAYAF)
SeBi              
        bismuth selenide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   42.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
Bismuth selenide
C16H15N2Br2Bi     
        bi(iii)cn2br2 (bimhua) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)CN2Br2 (BIMHUA) (Geo)
C16H15N2Br2Bi     
        bi(iii)cn2br2 (bimhua)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   68.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)CN2Br2 (BIMHUA)
Br3Bi             
        bibr3r
REF: <B> REF: </B> "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.
Bismuth tribromide (Geo)
Br3Bi             
        bismuth tribromide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -23.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    3.6 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth tribromide
C8H20S4Br3Bi      
        bi(iii)s4br3 (kigdin) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)S4Br3 (KIGDIN) (Geo)
C8H20S4Br3Bi      
        bi(iii)s4br3 (kigdin)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -86.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)S4Br3 (KIGDIN)
Br6Bi             
        bi(iii)br6(3-) (dejluz) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Br6(3-) (DEJLUZ) (Geo)
Br6Bi             
        bi(iii)br6(3-) (dejluz)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -95.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Br6(3-) (DEJLUZ)
Cl2I2Bi           
        bi(iii)cl2i2(-) (jajfeg) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Cl2I2(-) (JAJFEG) (Geo)
Cl2I2Bi           
        bi(iii)cl2i2(-) (jajfeg)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -126.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Cl2I2(-) (JAJFEG)
I3Bi              
        bii3r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth triiodide (Geo)
I3Bi              
        bismuth triiodide
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>    2.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
REF: <B>Dipole:</B>    2.5 Debye, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bismuth triiodide
C15H15N3I3Bi      
        bi(iii)n3i3 (bimcuv) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)N3I3 (BIMCUV) (Geo)
C15H15N3I3Bi      
        bi(iii)n3i3 (bimcuv)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   71.3 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)N3I3 (BIMCUV)
I4Bi              
        bi(iii)i4(-) (picibi) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)I4(-) (PICIBI) (Geo)
I4Bi              
        bi(iii)i4(-) (picibi)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -92.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)I4(-) (PICIBI)
I6Bi              
        Bi(III)I6(3-) (KOQCAU) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)I6(3-) (KOQCAU) (Geo)
I6Bi              
        Bi(III)I6(3-) (KOQCAU)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -44.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)I6(3-) (KOQCAU)
Bi2               
        bismuth, dimer
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   52.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).
REF: <B>I.P.:</B>    7.3 eV, <b>&nbsp;&nbsp;&nbsp; REF: </b> R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
Bismuth, dimer
F4Bi2             
        bi2f4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -127.5 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2F4
F4Bi2             
        bi2f4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2F4 (Geo)
F6Bi2             
        bi2f6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -200.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2F6
F6Bi2             
        bi2f6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2F6 (Geo)
Cl4Bi2            
        bi2cl4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -61.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Cl4
Cl4Bi2            
        bi2cl4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Cl4 (Geo)
Cl6Bi2            
        bi2cl6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -91.8 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Cl6
Cl6Bi2            
        bi2cl6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Cl6 (Geo)
Cl8Bi2            
        bi(iii)cl5(2-) (kamwok) r
REF: <B> REF: </B> The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
Bi(III)Cl5(2-) (KAMWOK) (Geo)
Cl8Bi2            
        bi(iii)cl5(2-) (kamwok)
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B> -284.2 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi(III)Cl5(2-) (KAMWOK)
Br4Bi2            
        bi2br4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -39.4 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Br4
Br4Bi2            
        bi2br4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Br4 (Geo)
Br6Bi2            
        bi2br6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>  -54.9 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Br6
Br6Bi2            
        bi2br6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2Br6 (Geo)
I4Bi2             
        bi2i4
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -5.1 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2I4
I4Bi2             
        bi2i4r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2I4 (Geo)
I6Bi2             
        bi2i6
REF: <B><span class="b">&Delta;</span>H<sub>f</sub>:</B>   -3.0 kcal/mol, <b>&nbsp;&nbsp;&nbsp; REF: </b> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2I6
I6Bi2             
        bi2i6r
REF: <B> REF: </B> Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2I6 (Geo)
