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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 | -76.010747 | -154.064745 | 0.008464 | 22.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22090 | 4531 | 16987 | -571 | -6.8 kJ mol-1 |
Total | 15.4 kJ mol-1 |