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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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H2OCH3OH | water methanol dimer | H2O | Water | CH3OH | Methyl alcohol |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -191.637839 | -76.233108 | -115.393520 | 0.011211 | 29.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16035 | 4469 | 10872 | -694 | -8.3 kJ mol-1 |
Total | 21.1 kJ mol-1 |