III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -39.9476618 |
correlated core | -39.9477994 |
difference | -0.0001376 |
Energy (hartrees) | |
---|---|
frozen core | -39.9476618 |
correlated core | -39.9477965 |
difference | -0.0001347 |
Energy (hartrees) | |
---|---|
frozen core | -39.9476590 |
correlated core | -39.9477994 |
difference | -0.0001404 |
Energy (hartrees) | |
---|---|
frozen core | -39.9476590 |
correlated core | -39.9477965 |
difference | -0.0001376 |