III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G**
For ()Energy (hartrees) | |
---|---|
frozen core | -242.0305058 |
correlated core | -242.0676220 |
difference | -0.0371162 |
Energy (hartrees) | |
---|---|
frozen core | -242.0305058 |
correlated core | -242.0676222 |
difference | -0.0371164 |
Energy (hartrees) | |
---|---|
frozen core | -242.0305059 |
correlated core | -242.0676220 |
difference | -0.0371161 |
Energy (hartrees) | |
---|---|
frozen core | -242.0305059 |
correlated core | -242.0676222 |
difference | -0.0371162 |