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 | ||
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Energy (hartrees) | -152.494006 | -76.241305 | -76.241305 | 0.011397 | 29.9 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10018 | 4618 | 4618 | -783 | -9.4 kJ mol-1 |
Total | 20.6 kJ mol-1 |