III.G.10.a. |
Energy differences between frozen core and full core for B2PLYP/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -2077.6990162 |
correlated core | -2077.7026492 |
difference | -0.0036329 |
Energy (hartrees) | |
---|---|
frozen core | -2077.6989820 |
correlated core | -2077.7026492 |
difference | -0.0036671 |
Energy (hartrees) | |
---|---|
frozen core | -2077.6990162 |
correlated core | -2077.7026145 |
difference | -0.0035982 |
Energy (hartrees) | |
---|---|
frozen core | -2077.6989820 |
correlated core | -2077.7026145 |
difference | -0.0036325 |