PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

water    710 Water

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    #  Species Formula
   700 1,3,5,7-TetraazaadamantaneC6H12N4
   701 Li(I)N4(+) (PIKWAH) (Geo)H32LiC12N4
   702 Li(I)N4(+) (PIKWAH)H32LiC12N4
   703 AdenineC5H5N5
   704 MelamineC3H6N6
   705 Be(II)3N6 (DMABET10) (Geo)C12H36Be3N6
   706 Oxygen, atomO
   707 Hydroxyl radicalHO
   708 Hydroxide, anionHO
   709 Water (Geo)H2O
   710 Water H2O
   711 Hydronium, cationH3O
   712 Lithium oxide (LiO) (Geo)LiO
   713 Lithium oxide (LiO)LiO
   714 Lithium hydroxide (Geo)HLiO
   715 Lithium hydroxideHLiO
   716 Lithium oxide (Li2O) (Geo)Li2O
   717 Lithium oxide (Li2O)Li2O
   718 Beryllium oxide (Geo)BeO
   719 Beryllium hydroxideHBeO
   720 Beryllium oxideBe2O


ΔHf: -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