III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -2077.7947593 |
correlated core | -2077.8154528 |
difference | -0.0206934 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7948060 |
correlated core | -2077.8154528 |
difference | -0.0206468 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7947593 |
correlated core | -2077.8154985 |
difference | -0.0207392 |
Energy (hartrees) | |
---|---|
frozen core | -2077.7948060 |
correlated core | -2077.8154985 |
difference | -0.0206925 |