III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -92.7942271 |
correlated core | -92.7952016 |
difference | -0.0009745 |
Energy (hartrees) | |
---|---|
frozen core | -92.7942273 |
correlated core | -92.7952016 |
difference | -0.0009743 |
Energy (hartrees) | |
---|---|
frozen core | -92.7942271 |
correlated core | -92.7952018 |
difference | -0.0009747 |
Energy (hartrees) | |
---|---|
frozen core | -92.7942273 |
correlated core | -92.7952018 |
difference | -0.0009745 |