![]() |
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) | -150.022518 | -75.006040 | -75.006040 | 0.010438 | 27.4 kJ mol-1 |
Vibrational zero point energy (cm-1) | 9706 | 4330 | 4330 | -1047 | -12.5 kJ mol-1 |
Total | 14.9 kJ mol-1 |