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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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CH3OHH2O | methanol water dimer | CH3OH | Methyl alcohol | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -191.055721 | -115.073594 | -75.973965 | 0.008161 | 21.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15781 | 10750 | 4182 | -849 | -10.2 kJ mol-1 |
Total | 11.3 kJ mol-1 |