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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 | |||
|---|---|---|---|---|---|---|
| H2OHCOOH | Water formic acid dimer 1 | H2O | Water | HCOOH | Formic acid | to O-C |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -265.513776 | -76.233108 | -189.267134 | 0.013533 | 35.5 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 11973 | 4469 | 6978 | -526 | -6.3 kJ mol-1 |
| Total | 29.2 kJ mol-1 | ||||