III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -40.4873770 |
correlated core | -40.4927453 |
difference | -0.0053682 |
Energy (hartrees) | |
---|---|
frozen core | -40.4873770 |
correlated core | -40.4927419 |
difference | -0.0053649 |
Energy (hartrees) | |
---|---|
frozen core | -40.4873737 |
correlated core | -40.4927453 |
difference | -0.0053716 |
Energy (hartrees) | |
---|---|
frozen core | -40.4873737 |
correlated core | -40.4927419 |
difference | -0.0053682 |