| |
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) | -266.019005 | -76.378111 | -189.638136 | 0.002758 | 7.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12035 | 4529 | 7092 | -414 | -5.0 kJ mol-1 |
| Total | 2.3 kJ mol-1 | ||||