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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H2OCH3OH | water methanol dimer | H2O | Water | CH3OH | Methyl alcohol |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -191.594317 | -76.207850 | -115.374689 | 0.011778 | 30.9 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16163 | 4484 | 10931 | -748 | -8.9 kJ mol-1 |
Total | 22.0 kJ mol-1 |