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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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) | -132.979596 | -76.414317 | -56.548282 | 0.016997 | 44.6 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12650 | 4379 | 7157 | -1114 | -13.3 kJ mol-1 |
| Total | 31.3 kJ mol-1 | ||||