III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G(2df,p)
For (Hydrogen chloride)Energy (hartrees) | |
---|---|
frozen core | -113.9560860 |
correlated core | -113.9613759 |
difference | -0.0052899 |
Energy (hartrees) | |
---|---|
frozen core | -113.9560860 |
correlated core | -113.9613759 |
difference | -0.0052899 |