III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -39.7929814 |
correlated core | -39.7947315 |
difference | -0.0017501 |
Energy (hartrees) | |
---|---|
frozen core | -39.7929814 |
correlated core | -39.7947314 |
difference | -0.0017500 |
Energy (hartrees) | |
---|---|
frozen core | -39.7929813 |
correlated core | -39.7947315 |
difference | -0.0017502 |
Energy (hartrees) | |
---|---|
frozen core | -39.7929813 |
correlated core | -39.7947314 |
difference | -0.0017501 |