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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 | |||
|---|---|---|---|---|---|---|
| H2OH2CO | water formaldehyde dimer | H2O | Water | H2CO | Formaldehyde | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -190.371381 | -76.196848 | -114.167748 | 0.006786 | 17.8 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 10888 | 4447 | 5647 | -795 | -9.5 kJ mol-1 |
| Total | 8.3 kJ mol-1 | ||||