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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) | -76.434042 | -76.434049 | -76.434049 | -76.434055 | -200677.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 9809 | 4505 | 4505 | -800 | -9.6 kJ mol-1 |
Total | -200687.2 kJ mol-1 |