III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G*
For ()Energy (hartrees) | |
---|---|
frozen core | -95.7576610 |
correlated core | -95.7682439 |
difference | -0.0105829 |
Energy (hartrees) | |
---|---|
frozen core | -95.7576587 |
correlated core | -95.7682439 |
difference | -0.0105853 |
Energy (hartrees) | |
---|---|
frozen core | -95.7576610 |
correlated core | -95.7682416 |
difference | -0.0105806 |
Energy (hartrees) | |
---|---|
frozen core | -95.7576587 |
correlated core | -95.7682416 |
difference | -0.0105829 |