III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -572.9587606 |
correlated core | -572.9607463 |
difference | -0.0019858 |
Energy (hartrees) | |
---|---|
frozen core | -573.0134939 |
correlated core | -573.0154932 |
difference | -0.0019993 |
Energy (hartrees) | |
---|---|
frozen core | -573.0267265 |
correlated core | -573.0286618 |
difference | -0.0019352 |
Energy (hartrees) | |
---|---|
frozen core | -573.0110458 |
correlated core | -573.0130333 |
difference | -0.0019875 |