III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -139.8604592 |
correlated core | -139.8672103 |
difference | -0.0067511 |
Energy (hartrees) | |
---|---|
frozen core | -139.8604598 |
correlated core | -139.8672103 |
difference | -0.0067506 |
Energy (hartrees) | |
---|---|
frozen core | -139.8604592 |
correlated core | -139.8672105 |
difference | -0.0067513 |
Energy (hartrees) | |
---|---|
frozen core | -139.8604598 |
correlated core | -139.8672105 |
difference | -0.0067507 |