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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Calculated > Energy > Optimized > Hydrogen bonds |
Dimer | H Donor | H Acceptor | comment | |||
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H2OH2O | water dimer | H2O | Water | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -76.030309 | -76.244393 | -76.244393 | -76.458478 | -200741.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 9902 | 4550 | 4550 | -802 | -9.6 kJ mol-1 |
Total | -200751.3 kJ mol-1 |