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 | -580.4625144 |
correlated core | -580.5571163 |
difference | -0.0946019 |
Energy (hartrees) | |
---|---|
frozen core | -580.4634092 |
correlated core | -580.5578565 |
difference | -0.0944473 |
Energy (hartrees) | |
---|---|
frozen core | -580.4257310 |
correlated core | -580.5197362 |
difference | -0.0940051 |