III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -2151.8334551 |
correlated core | -2151.8801737 |
difference | -0.0467186 |
Energy (hartrees) | |
---|---|
frozen core | -2151.8334402 |
correlated core | -2151.8801737 |
difference | -0.0467334 |
Energy (hartrees) | |
---|---|
frozen core | -2151.8334551 |
correlated core | -2151.8801589 |
difference | -0.0467038 |
Energy (hartrees) | |
---|---|
frozen core | -2151.8334402 |
correlated core | -2151.8801589 |
difference | -0.0467186 |