III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -79.7291835 |
correlated core | -79.7309763 |
difference | -0.0017928 |
Energy (hartrees) | |
---|---|
frozen core | -79.7291853 |
correlated core | -79.7309763 |
difference | -0.0017910 |
Energy (hartrees) | |
---|---|
frozen core | -79.7291835 |
correlated core | -79.7309781 |
difference | -0.0017946 |
Energy (hartrees) | |
---|---|
frozen core | -79.7291853 |
correlated core | -79.7309781 |
difference | -0.0017928 |