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 | -1591.8767028 |
correlated core | -1591.8807111 |
difference | -0.0040082 |
Energy (hartrees) | |
---|---|
frozen core | -1591.9237443 |
correlated core | -1591.9277902 |
difference | -0.0040460 |
Energy (hartrees) | |
---|---|
frozen core | -1591.9237442 |
correlated core | -1591.9277901 |
difference | -0.0040460 |