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 | |||
---|---|---|---|---|---|---|
H2OH2O | water dimer | H2O | Water | H2O | Water |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -152.681236 | -76.336385 | -76.336385 | 0.008465 | 22.2 kJ mol-1 |
Vibrational zero point energy (cm-1) | 10245 | 4737 | 4737 | -770 | -9.2 kJ mol-1 |
Total | 13.0 kJ mol-1 |