III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G*
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7744024 |
correlated core | -579.8471298 |
difference | -0.0727273 |
Energy (hartrees) | |
---|---|
frozen core | -579.8083800 |
correlated core | -579.8812509 |
difference | -0.0728709 |
Energy (hartrees) | |
---|---|
frozen core | -579.8301137 |
correlated core | -579.9031143 |
difference | -0.0730006 |
Energy (hartrees) | |
---|---|
frozen core | -579.8169221 |
correlated core | -579.8898582 |
difference | -0.0729361 |