III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -2078.9334629 |
correlated core | -2078.9378851 |
difference | -0.0044222 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9334461 |
correlated core | -2078.9378851 |
difference | -0.0044390 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9334629 |
correlated core | -2078.9378687 |
difference | -0.0044058 |
Energy (hartrees) | |
---|---|
frozen core | -2078.9334461 |
correlated core | -2078.9378687 |
difference | -0.0044226 |