III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G
For ()Energy (hartrees) | |
---|---|
frozen core | -40.4262196 |
correlated core | -40.4265983 |
difference | -0.0003787 |
Energy (hartrees) | |
---|---|
frozen core | -40.4262196 |
correlated core | -40.4265947 |
difference | -0.0003751 |
Energy (hartrees) | |
---|---|
frozen core | -40.4262160 |
correlated core | -40.4265983 |
difference | -0.0003823 |
Energy (hartrees) | |
---|---|
frozen core | -40.4262160 |
correlated core | -40.4265947 |
difference | -0.0003787 |