III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -291.7371635 |
correlated core | -291.7401664 |
difference | -0.0030029 |
Energy (hartrees) | |
---|---|
frozen core | -291.7371668 |
correlated core | -291.7401664 |
difference | -0.0029997 |
Energy (hartrees) | |
---|---|
frozen core | -291.7371635 |
correlated core | -291.7401697 |
difference | -0.0030062 |
Energy (hartrees) | |
---|---|
frozen core | -291.7371668 |
correlated core | -291.7401697 |
difference | -0.0030029 |