III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -82.6170661 |
correlated core | -82.6179944 |
difference | -0.0009283 |
Energy (hartrees) | |
---|---|
frozen core | -82.6170649 |
correlated core | -82.6179944 |
difference | -0.0009295 |
Energy (hartrees) | |
---|---|
frozen core | -82.6170661 |
correlated core | -82.6179933 |
difference | -0.0009272 |
Energy (hartrees) | |
---|---|
frozen core | -82.6170649 |
correlated core | -82.6179933 |
difference | -0.0009284 |