Accuracy

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106 Water

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# | Species | Formula
96 | Water dimer Structure 1 (Non-planar open Cs) | H4O2 |
97 | Water dimer Structure 10 (Planar Bifurcated C2v) | H4O2 |
98 | Water dimer Structure 2 (Open Ci) | H4O2 |
99 | Water dimer Structure 3 (Planar Open Cs) | H4O2 |
100 | Water dimer Structure 4 (Cyclic Ci) | H4O2 |
101 | Water dimer Structure 5 (Cyclic C2) | H4O2 |
102 | Water dimer Structure 6 (Cyclic C2h) | H4O2 |
103 | Water dimer Structure 7 (Triply Hydrogen Bonded Cs) | H4O2 |
104 | Water dimer Structure 8 (Non-planar Bifurcated C2v) | H4O2 |
105 | Water dimer Structure 9 (Non-planar Bifurcated C2v) | H4O2 |
106 | Water | H2O |
107 | Water | H2O |
108 | 2a TCNA tweezer | C54H34N4 |
109 | 2b DCB tweezer | C50H34N2 |
110 | 3a TNF pincer | C55H47N5O19 |
111 | 3b NDB pincer | C48H44N5O15Cl |
112 | 4a C60 catcher | C120H28 |
113 | 4b C70 catcher | C130H28 |
114 | 5a GLH mcyle | C62H68N8O6 |
115 | 5b BQ mcyle | C64H66N6O6 |
116 | 6a BuNH4 CB6 | C40H48N25O12 |

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
    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     0.95508777 +1    0.0000000 +0    0.0000000 +0     1     0     0
      H     0.95508777 +0  105.4546205 +1    0.0000000 +0     2     1     0

       2  1    3