III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G
For ()Energy (hartrees) | |
---|---|
frozen core | -579.6797856 |
correlated core | -579.6822187 |
difference | -0.0024331 |
Energy (hartrees) | |
---|---|
frozen core | -579.7142833 |
correlated core | -579.7166947 |
difference | -0.0024114 |
Energy (hartrees) | |
---|---|
frozen core | -579.7165955 |
correlated core | -579.7189957 |
difference | -0.0024002 |
Energy (hartrees) | |
---|---|
frozen core | -579.7138941 |
correlated core | -579.7163123 |
difference | -0.0024183 |