III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7602065 |
correlated core | -579.7733013 |
difference | -0.0130948 |
Energy (hartrees) | |
---|---|
frozen core | -579.7921851 |
correlated core | -579.8049178 |
difference | -0.0127327 |
Energy (hartrees) | |
---|---|
frozen core | -579.8224542 |
correlated core | -579.8353198 |
difference | -0.0128656 |
Energy (hartrees) | |
---|---|
frozen core | -579.8061319 |
correlated core | -579.8190623 |
difference | -0.0129304 |