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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H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -189.912060 | -76.031231 | -113.874558 | 0.006271 | 16.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 0 | 4588 | 5745 | 10333 | 123.6 kJ mol-1 |
Total | 140.1 kJ mol-1 |