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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) | -230.083956 | -76.056800 | -154.123003 | -0.095848 | -251.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22337 | 4574 | 16937 | -826 | -9.9 kJ mol-1 |
Total | -261.5 kJ mol-1 |