III.G.10.a. |
Energy differences between frozen core and full core for QCISD(TQ)/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -100.0775129 |
correlated core | -100.0868393 |
difference | -0.0093265 |
Energy (hartrees) | |
---|---|
frozen core | -100.0835129 |
correlated core | -100.0921723 |
difference | -0.0086595 |
Energy (hartrees) | |
---|---|
frozen core | -100.0780649 |
correlated core | -100.0869539 |
difference | -0.0088890 |