III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -95.8118244 |
correlated core | -95.8220718 |
difference | -0.0102474 |
Energy (hartrees) | |
---|---|
frozen core | -95.8118229 |
correlated core | -95.8220718 |
difference | -0.0102489 |
Energy (hartrees) | |
---|---|
frozen core | -95.8118244 |
correlated core | -95.8220703 |
difference | -0.0102459 |
Energy (hartrees) | |
---|---|
frozen core | -95.8118229 |
correlated core | -95.8220703 |
difference | -0.0102474 |