III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/6-31G*
For (pyrrolide radical)Energy (hartrees) | |
---|---|
frozen core | -1921.8327764 |
correlated core | -1921.8588984 |
difference | -0.0261220 |
Energy (hartrees) | |
---|---|
frozen core | -1921.8327764 |
correlated core | -1921.8588984 |
difference | -0.0261220 |
Energy (hartrees) | |
---|---|
frozen core | -1921.8327764 |
correlated core | -1921.8588981 |
difference | -0.0261217 |
Energy (hartrees) | |
---|---|
frozen core | -1921.8327764 |
correlated core | -1921.8588981 |
difference | -0.0261217 |