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) | -191.165647 | -76.063178 | -115.095883 | 0.006586 | 17.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16004 | 4585 | 10886 | -533 | -6.4 kJ mol-1 |
Total | 10.9 kJ mol-1 |