III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -2053.8170600 |
correlated core | -2053.8176034 |
difference | -0.0005434 |
Energy (hartrees) | |
---|---|
frozen core | -2053.8170987 |
correlated core | -2053.8176034 |
difference | -0.0005047 |
Energy (hartrees) | |
---|---|
frozen core | -2053.8170600 |
correlated core | -2053.8176417 |
difference | -0.0005817 |
Energy (hartrees) | |
---|---|
frozen core | -2053.8170987 |
correlated core | -2053.8176417 |
difference | -0.0005430 |