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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 | |||
|---|---|---|---|---|---|---|
| H2OCH3OCH3 | water dimethylether dimer | H2O | Water | CH3OCH3 | Dimethyl ether | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -231.062626 | -76.323532 | -154.729023 | 0.010070 | 26.4 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 22027 | 4506 | 16916 | -605 | -7.2 kJ mol-1 |
| Total | 19.2 kJ mol-1 | ||||