| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| 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) | -265.563147 | -189.293290 | -76.244393 | 0.025464 | 66.9 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12592 | 7099 | 4550 | -943 | -11.3 kJ mol-1 |
| Total | 55.6 kJ mol-1 | ||||