III.G.10.a. |
Energy differences between frozen core and full core for QCISD(TQ)/daug-cc-pVTZ
For (phosphorane, trifluoromethylene-)Energy (hartrees) | |
---|---|
frozen core | -76.3356694 |
correlated core | -76.3511200 |
difference | -0.0154506 |
Energy (hartrees) | |
---|---|
frozen core | -76.3356693 |
correlated core | -76.3511200 |
difference | -0.0154507 |