| |
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) | -265.809921 | -76.323532 | -189.470707 | 0.015682 | 41.2 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 12197 | 4506 | 7036 | -654 | -7.8 kJ mol-1 |
| Total | 33.4 kJ mol-1 | ||||