III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/3-21G
For ()Energy (hartrees) | |
---|---|
frozen core | -576.6950940 |
correlated core | -576.6987535 |
difference | -0.0036596 |
Energy (hartrees) | |
---|---|
frozen core | -576.7253142 |
correlated core | -576.7289949 |
difference | -0.0036807 |
Energy (hartrees) | |
---|---|
frozen core | -576.7233878 |
correlated core | -576.7270611 |
difference | -0.0036733 |
Energy (hartrees) | |
---|---|
frozen core | -576.7240227 |
correlated core | -576.7277038 |
difference | -0.0036811 |