III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7751522 |
correlated core | -579.7793929 |
difference | -0.0042407 |
Energy (hartrees) | |
---|---|
frozen core | -579.8092787 |
correlated core | -579.8134547 |
difference | -0.0041761 |
Energy (hartrees) | |
---|---|
frozen core | -579.8370648 |
correlated core | -579.8412328 |
difference | -0.0041680 |
Energy (hartrees) | |
---|---|
frozen core | -579.8218743 |
correlated core | -579.8260729 |
difference | -0.0041986 |