III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -100.3107957 |
correlated core | -100.3244165 |
difference | -0.0136208 |
Energy (hartrees) | |
---|---|
frozen core | -100.3103435 |
correlated core | -100.3239214 |
difference | -0.0135779 |
Energy (hartrees) | |
---|---|
frozen core | -100.3127604 |
correlated core | -100.3263209 |
difference | -0.0135605 |