III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -499.3078083 |
correlated core | -499.3221853 |
difference | -0.0143770 |
Energy (hartrees) | |
---|---|
frozen core | -499.3078080 |
correlated core | -499.3221852 |
difference | -0.0143772 |
Energy (hartrees) | |
---|---|
frozen core | -499.3078047 |
correlated core | -499.3221852 |
difference | -0.0143804 |