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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) | -132.564439 | -76.196848 | -56.354212 | 0.013380 | 35.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12493 | 4447 | 7305 | -741 | -8.9 kJ mol-1 |
Total | 26.3 kJ mol-1 |