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 > Correlation > Full vs Frozen core energies |
Energy (hartrees) | |
---|---|
frozen core | -1071.8432628 |
correlated core | -1071.9528916 |
difference | -0.1096288 |
Energy (hartrees) | |
---|---|
frozen core | -1071.8402694 |
correlated core | -1071.9499012 |
difference | -0.1096318 |