III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -139.9116160 |
correlated core | -139.9260606 |
difference | -0.0144445 |
Energy (hartrees) | |
---|---|
frozen core | -139.9116162 |
correlated core | -139.9260606 |
difference | -0.0144443 |
Energy (hartrees) | |
---|---|
frozen core | -139.9116160 |
correlated core | -139.9260612 |
difference | -0.0144451 |
Energy (hartrees) | |
---|---|
frozen core | -139.9116162 |
correlated core | -139.9260612 |
difference | -0.0144449 |