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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 | |||
|---|---|---|---|---|---|---|
| NH3NH3 | Ammonia Dimer | NH3 | Ammonia | NH3 | Ammonia | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -112.567636 | -56.279766 | -56.279766 | 0.008105 | 21.3 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 15383 | 7320 | 7320 | -743 | -8.9 kJ mol-1 |
| Total | 12.4 kJ mol-1 | ||||