![]() |
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 | |||
---|---|---|---|---|---|---|
NH3NH3 | Ammonia Dimer | NH3 | Ammonia | NH3 | Ammonia |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -113.116199 | -56.554255 | -56.554255 | 0.007690 | 20.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 15005 | 7250 | 7250 | -505 | -6.0 kJ mol-1 |
Total | 14.1 kJ mol-1 |