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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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H2ONH3 | Water Ammonia Dimer | H2O | Water | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -133.065714 | -76.466673 | -56.588622 | 0.010418 | 27.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 0 | 4503 | 7234 | 11737 | 140.4 kJ mol-1 |
Total | 167.8 kJ mol-1 |