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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) | -132.203247 | -76.010928 | -56.180411 | 0.011909 | 31.3 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12608 | 4474 | 7174 | -959 | -11.5 kJ mol-1 |
| Total | 19.8 kJ mol-1 | ||||