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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 | |||
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NH3NH3 | Ammonia Dimer | NH3 | Ammonia | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -112.853688 | -56.423354 | -56.423354 | 0.006980 | 18.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15088 | 7288 | 7288 | -513 | -6.1 kJ mol-1 |
Total | 12.2 kJ mol-1 |