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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) | -190.001650 | -114.398019 | -75.585960 | 0.017671 | 46.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15897 | 10830 | 4327 | -741 | -8.9 kJ mol-1 |
Total | 37.5 kJ mol-1 |