| |
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 2 | H2O | Water | HCOOH | Formic acid | to O=C |
Energy components
| Dimer | Donor | Acceptor | difference | ||
|---|---|---|---|---|---|
| Energy (hartrees) | -266.156489 | -76.414317 | -189.720425 | 0.021746 | 57.1 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12039 | 4379 | 6832 | -828 | -9.9 kJ mol-1 |
| Total | 47.2 kJ mol-1 | ||||