III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -79.2509501 |
correlated core | -79.2519176 |
difference | -0.0009675 |
Energy (hartrees) | |
---|---|
frozen core | -79.2509533 |
correlated core | -79.2519176 |
difference | -0.0009644 |
Energy (hartrees) | |
---|---|
frozen core | -79.2509501 |
correlated core | -79.2519208 |
difference | -0.0009707 |
Energy (hartrees) | |
---|---|
frozen core | -79.2509533 |
correlated core | -79.2519208 |
difference | -0.0009675 |