III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -78.7208204 |
correlated core | -78.7211037 |
difference | -0.0002833 |
Energy (hartrees) | |
---|---|
frozen core | -78.7208212 |
correlated core | -78.7211037 |
difference | -0.0002825 |
Energy (hartrees) | |
---|---|
frozen core | -78.7208204 |
correlated core | -78.7211045 |
difference | -0.0002841 |
Energy (hartrees) | |
---|---|
frozen core | -78.7208212 |
correlated core | -78.7211045 |
difference | -0.0002833 |