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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) | -266.313601 | -76.466198 | -189.838782 | 0.008621 | 22.6 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12033 | 4510 | 7067 | -456 | -5.5 kJ mol-1 |
| Total | 17.2 kJ mol-1 | ||||