III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -2126.8282173 |
correlated core | -2126.8290264 |
difference | -0.0008091 |
Energy (hartrees) | |
---|---|
frozen core | -2126.8281959 |
correlated core | -2126.8290264 |
difference | -0.0008305 |
Energy (hartrees) | |
---|---|
frozen core | -2126.8282173 |
correlated core | -2126.8290051 |
difference | -0.0007878 |
Energy (hartrees) | |
---|---|
frozen core | -2126.8281959 |
correlated core | -2126.8290051 |
difference | -0.0008092 |