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 | -580.2849126 |
correlated core | -580.3054830 |
difference | -0.0205704 |
Energy (hartrees) | |
---|---|
frozen core | -580.2876366 |
correlated core | -580.3081892 |
difference | -0.0205526 |
Energy (hartrees) | |
---|---|
frozen core | -580.2400434 |
correlated core | -580.2606510 |
difference | -0.0206076 |