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) | -265.446868 | -76.196848 | -189.232379 | 0.017641 | 46.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12076 | 4447 | 6998 | -631 | -7.6 kJ mol-1 |
Total | 38.8 kJ mol-1 |