III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -2077.7593744 |
correlated core | -2077.8012800 |
difference | -0.0419055 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7593712 |
correlated core | -2077.8012800 |
difference | -0.0419088 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7593744 |
correlated core | -2077.8012767 |
difference | -0.0419023 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7593712 |
correlated core | -2077.8012767 |
difference | -0.0419056 |