III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31+G**
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7400342 |
correlated core | -579.7474542 |
difference | -0.0074200 |
Energy (hartrees) | |
---|---|
frozen core | -579.7750464 |
correlated core | -579.7825765 |
difference | -0.0075301 |
Energy (hartrees) | |
---|---|
frozen core | -579.8016590 |
correlated core | -579.8093077 |
difference | -0.0076486 |
Energy (hartrees) | |
---|---|
frozen core | -579.7857159 |
correlated core | -579.7933187 |
difference | -0.0076028 |