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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) | -230.802974 | -76.233108 | -154.562213 | 0.007653 | 20.1 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 0 | 4469 | 16934 | 21403 | 256.0 kJ mol-1 |
| Total | 276.1 kJ mol-1 | ||||