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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CH3OHH2O | methanol water dimer | CH3OH | Methyl alcohol | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -191.055073 | -115.035418 | -76.010747 | 0.008908 | 23.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15972 | 10912 | 4531 | -529 | -6.3 kJ mol-1 |
Total | 17.1 kJ mol-1 |