III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-311G*
For ()Energy (hartrees) | |
---|---|
frozen core | -291.7301760 |
correlated core | -291.7663162 |
difference | -0.0361402 |
Energy (hartrees) | |
---|---|
frozen core | -291.7301773 |
correlated core | -291.7663162 |
difference | -0.0361389 |
Energy (hartrees) | |
---|---|
frozen core | -291.7301760 |
correlated core | -291.7663175 |
difference | -0.0361415 |
Energy (hartrees) | |
---|---|
frozen core | -291.7301773 |
correlated core | -291.7663175 |
difference | -0.0361402 |