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 | -712.7986962 |
correlated core | -712.8812750 |
difference | -0.0825788 |
Energy (hartrees) | |
---|---|
frozen core | -712.8174730 |
correlated core | -712.9010085 |
difference | -0.0835355 |