III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G**
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7841645 |
correlated core | -579.8570586 |
difference | -0.0728940 |
Energy (hartrees) | |
---|---|
frozen core | -579.8175743 |
correlated core | -579.8905820 |
difference | -0.0730077 |
Energy (hartrees) | |
---|---|
frozen core | -579.8450006 |
correlated core | -579.9181634 |
difference | -0.0731628 |
Energy (hartrees) | |
---|---|
frozen core | -579.8293850 |
correlated core | -579.9024722 |
difference | -0.0730872 |