III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -291.7322159 |
correlated core | -291.7380440 |
difference | -0.0058282 |
Energy (hartrees) | |
---|---|
frozen core | -291.7322188 |
correlated core | -291.7380440 |
difference | -0.0058252 |
Energy (hartrees) | |
---|---|
frozen core | -291.7322159 |
correlated core | -291.7380469 |
difference | -0.0058311 |
Energy (hartrees) | |
---|---|
frozen core | -291.7322188 |
correlated core | -291.7380469 |
difference | -0.0058281 |