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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 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -263.743982 | -75.707801 | -188.024157 | 0.012023 | 31.6 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12118 | 4243 | 6818 | -1058 | -12.7 kJ mol-1 |
| Total | 18.9 kJ mol-1 | ||||