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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 | |||
|---|---|---|---|---|---|---|
| H2OCH3OH | water methanol dimer | H2O | Water | CH3OH | Methyl alcohol | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -191.071860 | -75.973965 | -115.073594 | 0.024301 | 63.8 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 16023 | 4182 | 10750 | -1091 | -13.1 kJ mol-1 |
| Total | 50.7 kJ mol-1 | ||||