PM7 Accuracy

water    711 Water

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    #  Species Formula
   701 1,3,5,7-TetraazaadamantaneC6H12N4
   702 Li(I)N4(+) (PIKWAH) (Geo)H32LiC12N4
   703 Li(I)N4(+) (PIKWAH)H32LiC12N4
   704 AdenineC5H5N5
   705 MelamineC3H6N6
   706 Be(II)3N6 (DMABET10) (Geo)C12H36Be3N6
   707 Oxygen, atomO
   708 Hydroxyl radicalHO
   709 Hydroxide, anionHO
   710 Water (Geo)H2O
   711 Water H2O
   712 Hydronium, cationH3O
   713 Lithium oxide (LiO) (Geo)LiO
   714 Lithium oxide (LiO)LiO
   715 Lithium hydroxide (Geo)HLiO
   716 Lithium hydroxideHLiO
   717 Lithium oxide (Li2O) (Geo)Li2O
   718 Lithium oxide (Li2O)Li2O
   719 Beryllium oxide (Geo)BeO
   720 Beryllium hydroxideHBeO
   721 Beryllium oxideBe2O


DHf: -57.8 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
Dipole: 1.9 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 12.6 eV,     REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 SYMMETRY PM7
Water
 I=12.62 D=1.85 H=-57.8000 HR=JANAF86 DR=NLM1967 IR=TBBB1970
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  O     0.95546860  1    0.0000000  0    0.0000000  0     1     0     0
  H     0.95546860  0  105.3958874  1    0.0000000  0     2     1     0
 
   2  1    3