III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/daug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -79.7300205 |
correlated core | -79.7318538 |
difference | -0.0018333 |
Energy (hartrees) | |
---|---|
frozen core | -79.7300226 |
correlated core | -79.7318538 |
difference | -0.0018313 |
Energy (hartrees) | |
---|---|
frozen core | -79.7300205 |
correlated core | -79.7318559 |
difference | -0.0018355 |
Energy (hartrees) | |
---|---|
frozen core | -79.7300226 |
correlated core | -79.7318559 |
difference | -0.0018334 |