III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -79.7736684 |
correlated core | -79.7844692 |
difference | -0.0108008 |
Energy (hartrees) | |
---|---|
frozen core | -79.7736706 |
correlated core | -79.7844692 |
difference | -0.0107985 |
Energy (hartrees) | |
---|---|
frozen core | -79.7736684 |
correlated core | -79.7844715 |
difference | -0.0108031 |
Energy (hartrees) | |
---|---|
frozen core | -79.7736706 |
correlated core | -79.7844715 |
difference | -0.0108008 |