III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVDZ
For (1,2-Butanediamine)Energy (hartrees) | |
---|---|
frozen core | -1923.2675719 |
correlated core | -1923.2751544 |
difference | -0.0075825 |
Energy (hartrees) | |
---|---|
frozen core | -1923.2675719 |
correlated core | -1923.2751544 |
difference | -0.0075825 |
Energy (hartrees) | |
---|---|
frozen core | -1923.2675719 |
correlated core | -1923.2751543 |
difference | -0.0075824 |
Energy (hartrees) | |
---|---|
frozen core | -1923.2675719 |
correlated core | -1923.2751543 |
difference | -0.0075824 |