III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -759.3513798 |
correlated core | -759.3743919 |
difference | -0.0230121 |
Energy (hartrees) | |
---|---|
frozen core | -759.3763904 |
correlated core | -759.3995980 |
difference | -0.0232076 |
Energy (hartrees) | |
---|---|
frozen core | -759.3763210 |
correlated core | -759.3995980 |
difference | -0.0232769 |