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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) | -264.913099 | -188.835015 | -76.058293 | 0.019791 | 52.0 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12671 | 7263 | 4610 | -798 | -9.5 kJ mol-1 |
| Total | 42.4 kJ mol-1 | ||||