III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -139.0064827 |
correlated core | -139.0079015 |
difference | -0.0014188 |
Energy (hartrees) | |
---|---|
frozen core | -139.0064820 |
correlated core | -139.0079015 |
difference | -0.0014195 |
Energy (hartrees) | |
---|---|
frozen core | -139.0064827 |
correlated core | -139.0079008 |
difference | -0.0014181 |
Energy (hartrees) | |
---|---|
frozen core | -139.0064820 |
correlated core | -139.0079008 |
difference | -0.0014188 |