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) | -191.152166 | -76.056800 | -115.087493 | 0.007873 | 20.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16077 | 4574 | 10923 | -581 | -6.9 kJ mol-1 |
Total | 13.7 kJ mol-1 |