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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 | |||
|---|---|---|---|---|---|---|
| H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -188.822341 | -75.585960 | -113.221820 | 0.014561 | 38.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 11009 | 4327 | 5760 | -923 | -11.0 kJ mol-1 |
| Total | 27.2 kJ mol-1 | ||||