![]() |
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) | -264.907536 | -76.058293 | -188.835015 | 0.014227 | 37.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12436 | 4610 | 7263 | -563 | -6.7 kJ mol-1 |
Total | 30.6 kJ mol-1 |