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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H2OCH3OH | water methanol dimer | H2O | Water | CH3OH | Methyl alcohol |
Energy components
Dimer | Donor | Acceptor | difference | ||
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Energy (hartrees) | -40.877097 | -17.047937 | -23.817646 | 0.011514 | 30.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16072 | 4488 | 10891 | -693 | -8.3 kJ mol-1 |
Total | 21.9 kJ mol-1 |