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) | -191.865076 | -115.529008 | -76.328992 | 0.007076 | 18.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 0 | 10849 | 4478 | 15327 | 183.3 kJ mol-1 |
Total | 201.9 kJ mol-1 |