III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVTZ
For C3H5Cl (Trifluoromethylhypofluorite)Energy (hartrees) | |
---|---|
frozen core | -76.5806639 |
correlated core | -76.6129108 |
difference | -0.0322468 |
Energy (hartrees) | |
---|---|
frozen core | -76.5806639 |
correlated core | -76.6129108 |
difference | -0.0322469 |