![]() |
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) | -264.919609 | -188.839145 | -76.061203 | 0.019261 | 50.6 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12618 | 7257 | 4592 | -769 | -9.2 kJ mol-1 |
Total | 41.4 kJ mol-1 |