![]() |
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) | -113.027331 | -56.510770 | -56.510770 | 0.005792 | 15.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 14983 | 7253 | 7253 | -478 | -5.7 kJ mol-1 |
Total | 9.5 kJ mol-1 |