III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -2067.9764175 |
correlated core | -2067.9775534 |
difference | -0.0011359 |
Energy (hartrees) | |
---|---|
frozen core | -2067.9764222 |
correlated core | -2067.9775534 |
difference | -0.0011312 |
Energy (hartrees) | |
---|---|
frozen core | -2067.9764175 |
correlated core | -2067.9775582 |
difference | -0.0011406 |
Energy (hartrees) | |
---|---|
frozen core | -2067.9764222 |
correlated core | -2067.9775582 |
difference | -0.0011360 |