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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) | -229.244032 | -75.707801 | -153.515594 | 0.020636 | 54.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 22318 | 4243 | 17069 | -1006 | -12.0 kJ mol-1 |
| Total | 42.1 kJ mol-1 | ||||