III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVQZ
For (2-Propenoic acid)Energy (hartrees) | |
---|---|
frozen core | -1924.0675262 |
correlated core | -1924.1396550 |
difference | -0.0721288 |
Energy (hartrees) | |
---|---|
frozen core | -1924.0675262 |
correlated core | -1924.1396550 |
difference | -0.0721288 |
Energy (hartrees) | |
---|---|
frozen core | -1924.0675262 |
correlated core | -1924.1396547 |
difference | -0.0721285 |
Energy (hartrees) | |
---|---|
frozen core | -1924.0675262 |
correlated core | -1924.1396547 |
difference | -0.0721285 |