| |
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 | |||
|---|---|---|---|---|---|---|
| H2OHCOOH | Water formic acid dimer 1 | H2O | Water | HCOOH | Formic acid | to O-C |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -264.904673 | -76.058293 | -188.835015 | 0.011365 | 29.8 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12316 | 4610 | 7263 | -443 | -5.3 kJ mol-1 |
| Total | 24.5 kJ mol-1 | ||||