III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/daug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7808663 |
correlated core | -579.7861554 |
difference | -0.0052891 |
Energy (hartrees) | |
---|---|
frozen core | -579.8143732 |
correlated core | -579.8193672 |
difference | -0.0049939 |
Energy (hartrees) | |
---|---|
frozen core | -579.8429490 |
correlated core | -579.8480462 |
difference | -0.0050971 |
Energy (hartrees) | |
---|---|
frozen core | -579.8275248 |
correlated core | -579.8326240 |
difference | -0.0050992 |