III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -229.5224349 |
correlated core | -229.5246969 |
difference | -0.0022620 |
Energy (hartrees) | |
---|---|
frozen core | -229.5224349 |
correlated core | -229.5246969 |
difference | -0.0022620 |
Energy (hartrees) | |
---|---|
frozen core | -229.5224420 |
correlated core | -229.5246969 |
difference | -0.0022549 |