III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -2076.8439535 |
correlated core | -2076.8544882 |
difference | -0.0105346 |
Energy (hartrees) | |
---|---|
frozen core | -2076.8439395 |
correlated core | -2076.8544882 |
difference | -0.0105487 |
Energy (hartrees) | |
---|---|
frozen core | -2076.8439535 |
correlated core | -2076.8544746 |
difference | -0.0105210 |
Energy (hartrees) | |
---|---|
frozen core | -2076.8439395 |
correlated core | -2076.8544746 |
difference | -0.0105350 |