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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) | -191.053256 | -76.010747 | -115.035418 | 0.007091 | 18.6 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 16027 | 4531 | 10912 | -583 | -7.0 kJ mol-1 |
| Total | 11.6 kJ mol-1 | ||||