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) | -112.827503 | -56.410603 | -56.410603 | 0.006297 | 16.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 0 | 7373 | 7373 | 14747 | 176.4 kJ mol-1 |
Total | 192.9 kJ mol-1 |