III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -139.8481881 |
correlated core | -139.8506154 |
difference | -0.0024273 |
Energy (hartrees) | |
---|---|
frozen core | -139.8481879 |
correlated core | -139.8506154 |
difference | -0.0024275 |
Energy (hartrees) | |
---|---|
frozen core | -139.8481881 |
correlated core | -139.8506152 |
difference | -0.0024271 |
Energy (hartrees) | |
---|---|
frozen core | -139.8481879 |
correlated core | -139.8506152 |
difference | -0.0024273 |