III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G*
For ()Energy (hartrees) | |
---|---|
frozen core | -290.2602643 |
correlated core | -290.2640258 |
difference | -0.0037615 |
Energy (hartrees) | |
---|---|
frozen core | -290.2602744 |
correlated core | -290.2640258 |
difference | -0.0037514 |
Energy (hartrees) | |
---|---|
frozen core | -290.2602643 |
correlated core | -290.2640359 |
difference | -0.0037716 |
Energy (hartrees) | |
---|---|
frozen core | -290.2602744 |
correlated core | -290.2640359 |
difference | -0.0037615 |