III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For C4H8O2 (magnesium hydroxide)Energy (hartrees) | |
---|---|
frozen core | -137.6178843 |
correlated core | -137.6180210 |
difference | -0.0001367 |
Energy (hartrees) | |
---|---|
frozen core | -137.6178828 |
correlated core | -137.6180210 |
difference | -0.0001382 |
Energy (hartrees) | |
---|---|
frozen core | -137.6178843 |
correlated core | -137.6180195 |
difference | -0.0001352 |
Energy (hartrees) | |
---|---|
frozen core | -137.6178828 |
correlated core | -137.6180195 |
difference | -0.0001367 |