| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| 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) | -192.022073 | -76.380227 | -115.632263 | 0.009583 | 25.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 15921 | 4508 | 10771 | -642 | -7.7 kJ mol-1 |
| Total | 17.5 kJ mol-1 | ||||