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) | -152.241817 | -76.114212 | -76.114212 | 0.013393 | 35.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 9527 | 4347 | 4347 | -833 | -10.0 kJ mol-1 |
Total | 25.2 kJ mol-1 |