III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G**
For ()Energy (hartrees) | |
---|---|
frozen core | -79.7483617 |
correlated core | -79.7591676 |
difference | -0.0108058 |
Energy (hartrees) | |
---|---|
frozen core | -79.7483634 |
correlated core | -79.7591676 |
difference | -0.0108042 |
Energy (hartrees) | |
---|---|
frozen core | -79.7483617 |
correlated core | -79.7591693 |
difference | -0.0108075 |
Energy (hartrees) | |
---|---|
frozen core | -79.7483634 |
correlated core | -79.7591693 |
difference | -0.0108059 |