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 | -79.6574617 |
correlated core | -79.7144616 |
difference | -0.0569999 |
Energy (hartrees) | |
---|---|
frozen core | -79.6529445 |
correlated core | -79.7099226 |
difference | -0.0569781 |