III.G.10.a. |
Energy differences between frozen core and full core for QCISD(TQ)/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -76.2084627 |
correlated core | -76.2106353 |
difference | -0.0021726 |
Energy (hartrees) | |
---|---|
frozen core | -76.2084627 |
correlated core | -76.2106353 |
difference | -0.0021726 |
Energy (hartrees) | |
---|---|
frozen core | -76.2084627 |
correlated core | -76.2106352 |
difference | -0.0021726 |
Energy (hartrees) | |
---|---|
frozen core | -76.2084627 |
correlated core | -76.2106352 |
difference | -0.0021726 |