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 | -254.5133289 |
correlated core | -254.6842234 |
difference | -0.1708944 |
Energy (hartrees) | |
---|---|
frozen core | -254.5197601 |
correlated core | -254.6906158 |
difference | -0.1708556 |
Energy (hartrees) | |
---|---|
frozen core | -254.5134223 |
correlated core | -254.6840033 |
difference | -0.1705809 |