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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 | |||
|---|---|---|---|---|---|---|
| H2OH2O | water dimer | H2O | Water | H2O | Water | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -152.066727 | -76.029322 | -76.029322 | 0.008083 | 21.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 9857 | 4604 | 4604 | -649 | -7.8 kJ mol-1 |
| Total | 13.5 kJ mol-1 | ||||