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) | -264.778751 | -76.010747 | -188.752546 | 0.015459 | 40.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12289 | 4531 | 7225 | -533 | -6.4 kJ mol-1 |
Total | 34.2 kJ mol-1 |