III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31G**
For ()Energy (hartrees) | |
---|---|
frozen core | -291.7206213 |
correlated core | -291.7240038 |
difference | -0.0033825 |
Energy (hartrees) | |
---|---|
frozen core | -291.7206236 |
correlated core | -291.7240038 |
difference | -0.0033801 |
Energy (hartrees) | |
---|---|
frozen core | -291.7206213 |
correlated core | -291.7240061 |
difference | -0.0033849 |
Energy (hartrees) | |
---|---|
frozen core | -291.7206236 |
correlated core | -291.7240061 |
difference | -0.0033825 |