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 | -1590.5219725 |
correlated core | -1590.5624250 |
difference | -0.0404525 |
Energy (hartrees) | |
---|---|
frozen core | -1590.5801030 |
correlated core | -1590.6211058 |
difference | -0.0410028 |
Energy (hartrees) | |
---|---|
frozen core | -1590.5801030 |
correlated core | -1590.6211058 |
difference | -0.0410028 |