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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) | -113.146119 | -56.570799 | -56.570799 | 0.004521 | 11.9 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 14987 | 7243 | 7243 | -500 | -6.0 kJ mol-1 |
| Total | 5.9 kJ mol-1 | ||||