III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G*
For ()Energy (hartrees) | |
---|---|
frozen core | -2067.8658964 |
correlated core | -2067.8690464 |
difference | -0.0031500 |
Energy (hartrees) | |
---|---|
frozen core | -2067.8659051 |
correlated core | -2067.8690464 |
difference | -0.0031413 |
Energy (hartrees) | |
---|---|
frozen core | -2067.8658964 |
correlated core | -2067.8690551 |
difference | -0.0031586 |
Energy (hartrees) | |
---|---|
frozen core | -2067.8659051 |
correlated core | -2067.8690551 |
difference | -0.0031500 |