III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -638.4975483 |
correlated core | -638.5233594 |
difference | -0.0258111 |
Energy (hartrees) | |
---|---|
frozen core | -638.4975559 |
correlated core | -638.5233594 |
difference | -0.0258035 |
Energy (hartrees) | |
---|---|
frozen core | -638.4967429 |
correlated core | -638.5225944 |
difference | -0.0258514 |