III.G.10.a. |
Energy differences between frozen core and full core for MP2/aug-cc-pVQZ
For (1,3-Butadiene, 2-chloro-)Energy (hartrees) | |
---|---|
frozen core | -75.7249689 |
correlated core | -75.7550642 |
difference | -0.0300953 |
Energy (hartrees) | |
---|---|
frozen core | -75.7249686 |
correlated core | -75.7550642 |
difference | -0.0300956 |
Energy (hartrees) | |
---|---|
frozen core | -75.7249689 |
correlated core | -75.7550640 |
difference | -0.0300951 |
Energy (hartrees) | |
---|---|
frozen core | -75.7249686 |
correlated core | -75.7550640 |
difference | -0.0300954 |