| |
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) | -190.469644 | -76.244393 | -114.216146 | 0.009105 | 23.9 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 10895 | 4550 | 5701 | -644 | -7.7 kJ mol-1 |
| Total | 16.2 kJ mol-1 | ||||