III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31+G**
For ()Energy (hartrees) | |
---|---|
frozen core | -4797.8279781 |
correlated core | -4797.8489491 |
difference | -0.0209710 |
Energy (hartrees) | |
---|---|
frozen core | -4797.8279826 |
correlated core | -4797.8489491 |
difference | -0.0209664 |
Energy (hartrees) | |
---|---|
frozen core | -4797.8279781 |
correlated core | -4797.8489534 |
difference | -0.0209754 |
Energy (hartrees) | |
---|---|
frozen core | -4797.8279826 |
correlated core | -4797.8489534 |
difference | -0.0209708 |