| |
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 | |||
|---|---|---|---|---|---|---|
| H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -189.912060 | -76.031231 | -113.874558 | 0.006271 | 16.5 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 0 | 4588 | 5745 | 10333 | 123.6 kJ mol-1 |
| Total | 140.1 kJ mol-1 | ||||