III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -1924.6691741 |
correlated core | -1924.6720751 |
difference | -0.0029010 |
Energy (hartrees) | |
---|---|
frozen core | -1924.6691310 |
correlated core | -1924.6720751 |
difference | -0.0029441 |
Energy (hartrees) | |
---|---|
frozen core | -1924.6691741 |
correlated core | -1924.6720325 |
difference | -0.0028585 |
Energy (hartrees) | |
---|---|
frozen core | -1924.6691310 |
correlated core | -1924.6720325 |
difference | -0.0029016 |