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 | |||
---|---|---|---|---|---|---|
H2ONH3 | Water Ammonia Dimer | H2O | Water | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -131.701371 | -75.707801 | -55.983181 | 0.010389 | 27.3 kJ mol-1 |
Vibrational zero point energy (cm-1) | 12432 | 4243 | 7236 | -954 | -11.4 kJ mol-1 |
Total | 15.9 kJ mol-1 |