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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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H2OCH3OCH3 | water dimethylether dimer | H2O | Water | CH3OCH3 | Dimethyl ether |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -230.817855 | -76.234952 | -154.570238 | 0.012666 | 33.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22246 | 4557 | 17013 | -675 | -8.1 kJ mol-1 |
Total | 25.2 kJ mol-1 |