III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -100.2695375 |
correlated core | -100.2724141 |
difference | -0.0028766 |
Energy (hartrees) | |
---|---|
frozen core | -100.2752443 |
correlated core | -100.2779272 |
difference | -0.0026828 |
Energy (hartrees) | |
---|---|
frozen core | -100.2706275 |
correlated core | -100.2733826 |
difference | -0.0027551 |