III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7314078 |
correlated core | -579.7381407 |
difference | -0.0067329 |
Energy (hartrees) | |
---|---|
frozen core | -579.7662717 |
correlated core | -579.7730026 |
difference | -0.0067309 |
Energy (hartrees) | |
---|---|
frozen core | -579.7888515 |
correlated core | -579.7956567 |
difference | -0.0068052 |
Energy (hartrees) | |
---|---|
frozen core | -579.7751796 |
correlated core | -579.7819834 |
difference | -0.0068038 |