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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) | -191.634114 | -115.393520 | -76.233108 | 0.007485 | 19.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15938 | 10872 | 4469 | -597 | -7.1 kJ mol-1 |
Total | 12.5 kJ mol-1 |