Accuracy

Ti(IV)S6Cl (CSACTI)   2956 Ti(IV)S6Cl

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    #  Species Formula
  2946 Titanium(I) chloride (Geo)ClTi
  2947 Titanium(I) chlorideClTi
  2948 Bicyclopentadienyl methyl titanium chlorideC11H13ClTi
  2949 Ti(IV)ClC14 (RIRWUK) (Geo)C13H11ClTi
  2950 Ti(IV)ClC14C13H11ClTi
  2951 Bicyclopentadienyl phenyl titanium chlorideC16H15ClTi
  2952 TiCl(NH2)3 (Geo)H6N3ClTi
  2953 TiClOOClTi
  2954 Ti(III)Cp2ClP (DEWXEI) (Geo)C13H19PClTi
  2955 Ti(IV)S6Cl (CSACTI) (Geo)C6H9S6ClTi
  2956 Ti(IV)S6Cl C6H9S6ClTi
  2957 Titanium dichlorideCl2Ti
  2958 Bicyclopentadienyl titanium dichlorideC10H10Cl2Ti
  2959 Bicyclopentadienyl titanium dichloride (Geo)C10H10Cl2Ti
  2960 Ti(IV)Cp2Cl2 (CDCPTI) (Geo)C10H10Cl2Ti
  2961 Ti(IV)Cp2Cl2C10H10Cl2Ti
  2962 Ti(IV)Cl2Cp2 (BOZPIP) (Geo)C14H18Cl2Ti
  2963 TiCl2(NH2)2 (Geo)H4N2Cl2Ti
  2964 Titanium(IV) oxide dichloride (Geo)OCl2Ti
  2965 Titanium(IV) oxide dichlorideOCl2Ti
  2966 Ti(Cp)2(2-ClC6H4O)2C22H18O2Cl2Ti


ΔHf: -99.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Ti(IV)S6Cl
 H=-99.3 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.20988906 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.51298295 +1  100.1513473 +1    0.0000000 +0     1     2     0
  S     2.43677949 +1  172.4433974 +1    1.3995505 +1     1     2     3
  S     2.51041610 +1   88.9519829 +1  -74.7394743 +1     1     2     4
  S     2.48726464 +1   93.9611911 +1  -69.8623106 +1     1     2     5
  S     2.48780912 +1   93.8713857 +1  -73.6490687 +1     1     2     6
  S     2.51203053 +1   88.8184711 +1  -69.7756592 +1     1     2     7
  C     1.69007765 +1   83.6994894 +1  179.7023940 +1     3     1     2
  C     1.47330178 +1  121.3177961 +1 -178.9610597 +1     9     3     1
  C     1.69034170 +1   84.4150964 +1  -81.1219879 +1     5     1     2
  C     1.47139703 +1  122.4822808 +1  158.1013520 +1    11     5     1
  C     1.69045637 +1   84.6583429 +1   81.5932125 +1     8     1     2
  C     1.47130705 +1  122.4706011 +1 -158.9584062 +1    13     8     1
  H     1.10473252 +1  113.8516788 +1  -19.9747369 +1    10     9     3
  H     1.10894265 +1  111.2343447 +1  119.7092575 +1    10     9    15
  H     1.10584051 +1  113.0853708 +1  118.9066316 +1    10     9    16
  H     1.10479244 +1  113.9105857 +1   13.4607627 +1    12    11     5
  H     1.10636911 +1  112.8049947 +1  121.4667678 +1    12    11    18
  H     1.10926884 +1  111.4535292 +1  118.7591971 +1    12    11    19
  H     1.10483370 +1  113.8737835 +1  -15.7522130 +1    14    13     8
  H     1.10941793 +1  111.3711683 +1  119.6441658 +1    14    13    21
  H     1.10613340 +1  112.9255973 +1  118.8005156 +1    14    13    22