| |
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) | -132.799256 | -76.328992 | -56.460541 | 0.009723 | 25.5 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12443 | 4478 | 7232 | -734 | -8.8 kJ mol-1 |
| Total | 16.7 kJ mol-1 | ||||