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 | |||
---|---|---|---|---|---|---|
H2OCH3OH | water methanol dimer | H2O | Water | CH3OH | Methyl alcohol |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -191.154677 | -76.058293 | -115.089735 | 0.006648 | 17.5 kJ mol-1 |
Vibrational zero point energy (cm-1) | 16087 | 4610 | 10917 | -560 | -6.7 kJ mol-1 |
Total | 10.8 kJ mol-1 |