III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/cc-pVQZ
For (1-hydroxy-ethyl radical)Energy (hartrees) | |
---|---|
frozen core | -74.9935654 |
correlated core | -75.0231850 |
difference | -0.0296196 |
Energy (hartrees) | |
---|---|
frozen core | -74.9935654 |
correlated core | -75.0231850 |
difference | -0.0296196 |
Energy (hartrees) | |
---|---|
frozen core | -74.9935654 |
correlated core | -75.0231850 |
difference | -0.0296196 |
Energy (hartrees) | |
---|---|
frozen core | -74.9935654 |
correlated core | -75.0231850 |
difference | -0.0296196 |