III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G*
For ()Energy (hartrees) | |
---|---|
frozen core | -100.3030922 |
correlated core | -100.3176741 |
difference | -0.0145819 |
Energy (hartrees) | |
---|---|
frozen core | -100.3073985 |
correlated core | -100.3219756 |
difference | -0.0145771 |
Energy (hartrees) | |
---|---|
frozen core | -100.3070331 |
correlated core | -100.3216139 |
difference | -0.0145807 |