![]() |
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 | |||
---|---|---|---|---|---|---|
HCOOHH2O | Formic acid water dimer | HCOOH | Formic acid | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -264.928342 | -188.845094 | -76.063178 | 0.020070 | 52.7 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12601 | 7239 | 4585 | -777 | -9.3 kJ mol-1 |
Total | 43.4 kJ mol-1 |