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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 | |||
|---|---|---|---|---|---|---|
| HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water | |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -265.941195 | -189.567772 | -76.348614 | 0.024809 | 65.1 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12475 | 7022 | 4509 | -944 | -11.3 kJ mol-1 |
| Total | 53.8 kJ mol-1 | ||||