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 | -1590.6437940 |
correlated core | -1590.7544884 |
difference | -0.1106944 |
Energy (hartrees) | |
---|---|
frozen core | -1590.6505133 |
correlated core | -1590.7609088 |
difference | -0.1103955 |
Energy (hartrees) | |
---|---|
frozen core | -1590.6434679 |
correlated core | -1590.7536452 |
difference | -0.1101773 |