III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -579.7824726 |
correlated core | -579.8024131 |
difference | -0.0199405 |
Energy (hartrees) | |
---|---|
frozen core | -579.8154752 |
correlated core | -579.8355226 |
difference | -0.0200474 |
Energy (hartrees) | |
---|---|
frozen core | -579.8432218 |
correlated core | -579.8634532 |
difference | -0.0202314 |
Energy (hartrees) | |
---|---|
frozen core | -579.8277503 |
correlated core | -579.8479060 |
difference | -0.0201556 |