III.G.10.a. |
Energy differences between frozen core and full core for MP2/3-21G
For (Aziridine)Energy (hartrees) | |
---|---|
frozen core | -81.9216768 |
correlated core | -81.9236799 |
difference | -0.0020031 |
Energy (hartrees) | |
---|---|
frozen core | -81.9125673 |
correlated core | -81.9236799 |
difference | -0.0111126 |
Energy (hartrees) | |
---|---|
frozen core | -81.9216768 |
correlated core | -81.9146924 |
difference | 0.0069844 |
Energy (hartrees) | |
---|---|
frozen core | -81.9125673 |
correlated core | -81.9146924 |
difference | -0.0021251 |