III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -2078.9973511 |
correlated core | -2079.0392236 |
difference | -0.0418726 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9973283 |
correlated core | -2079.0392236 |
difference | -0.0418954 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9973511 |
correlated core | -2079.0392008 |
difference | -0.0418497 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9973283 |
correlated core | -2079.0392008 |
difference | -0.0418725 |