III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311+G(3df,2p)
For ()Energy (hartrees) | |
---|---|
frozen core | -579.8050839 |
correlated core | -579.9016829 |
difference | -0.0965991 |
Energy (hartrees) | |
---|---|
frozen core | -579.8373348 |
correlated core | -579.9342837 |
difference | -0.0969490 |
Energy (hartrees) | |
---|---|
frozen core | -579.8673675 |
correlated core | -579.9647691 |
difference | -0.0974016 |
Energy (hartrees) | |
---|---|
frozen core | -579.8514763 |
correlated core | -579.9486663 |
difference | -0.0971900 |