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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) | -191.091893 | -76.031231 | -115.052397 | 0.008266 | 21.7 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 0 | 4588 | 10915 | 15503 | 185.5 kJ mol-1 |
| Total | 207.2 kJ mol-1 | ||||