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 | ||
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Energy (hartrees) | -191.165335 | -115.095883 | -76.063178 | 0.006274 | 16.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15924 | 10886 | 4585 | -453 | -5.4 kJ mol-1 |
Total | 11.1 kJ mol-1 |