III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/6-31+G**
For ()Energy (hartrees) | |
---|---|
frozen core | -100.2800025 |
correlated core | -100.2833510 |
difference | -0.0033485 |
Energy (hartrees) | |
---|---|
frozen core | -100.2815170 |
correlated core | -100.2845463 |
difference | -0.0030293 |
Energy (hartrees) | |
---|---|
frozen core | -100.2832971 |
correlated core | -100.2870946 |
difference | -0.0037975 |