III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -1922.6895149 |
correlated core | -1922.6974002 |
difference | -0.0078853 |
Energy (hartrees) | |
---|---|
frozen core | -1922.6894818 |
correlated core | -1922.6974002 |
difference | -0.0079184 |
Energy (hartrees) | |
---|---|
frozen core | -1922.6895149 |
correlated core | -1922.6973669 |
difference | -0.0078520 |
Energy (hartrees) | |
---|---|
frozen core | -1922.6894818 |
correlated core | -1922.6973669 |
difference | -0.0078852 |