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) | -192.248325 | -76.466198 | -115.776759 | 0.005368 | 14.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15980 | 4510 | 10835 | -636 | -7.6 kJ mol-1 |
Total | 6.5 kJ mol-1 |