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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) | -190.337941 | -114.609278 | -75.707801 | 0.020861 | 54.8 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15918 | 10831 | 4243 | -844 | -10.1 kJ mol-1 |
Total | 44.7 kJ mol-1 |