III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -959.3181331 |
correlated core | -959.3255283 |
difference | -0.0073952 |
Energy (hartrees) | |
---|---|
frozen core | -959.3181331 |
correlated core | -959.3255283 |
difference | -0.0073952 |
Energy (hartrees) | |
---|---|
frozen core | -959.3181306 |
correlated core | -959.3255283 |
difference | -0.0073978 |