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 | ||
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Energy (hartrees) | -231.273084 | -76.380342 | -154.887463 | 0.005279 | 13.9 kJ mol-1 |
Vibrational zero point energy (cm-1) | 21908 | 4516 | 16794 | -599 | -7.2 kJ mol-1 |
Total | 6.7 kJ mol-1 |