III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G*
For ()Energy (hartrees) | |
---|---|
frozen core | -150.2531920 |
correlated core | -150.2636044 |
difference | -0.0104124 |
Energy (hartrees) | |
---|---|
frozen core | -150.2531920 |
correlated core | -150.2636028 |
difference | -0.0104108 |
Energy (hartrees) | |
---|---|
frozen core | -150.2531904 |
correlated core | -150.2636044 |
difference | -0.0104140 |
Energy (hartrees) | |
---|---|
frozen core | -150.2531904 |
correlated core | -150.2636028 |
difference | -0.0104124 |