| |
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 | |||
|---|---|---|---|---|---|---|
| H2ONH3 | Water Ammonia Dimer | H2O | Water | NH3 | Ammonia | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -132.970427 | -76.459841 | -56.584726 | -0.074140 | -194.7 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 0 | 4515 | 7267 | 11782 | 140.9 kJ mol-1 |
| Total | -53.7 kJ mol-1 | ||||