III.G.10.a. |
Energy differences between frozen core and full core for MP2/6-311+G(3df,2p)
For ()Energy (hartrees) | |
---|---|
frozen core | -579.1048996 |
correlated core | -579.4331830 |
difference | -0.3282834 |
Energy (hartrees) | |
---|---|
frozen core | -579.1347261 |
correlated core | -579.4644273 |
difference | -0.3297012 |
Energy (hartrees) | |
---|---|
frozen core | -579.1639908 |
correlated core | -579.4951540 |
difference | -0.3311632 |
Energy (hartrees) | |
---|---|
frozen core | -579.1490070 |
correlated core | -579.4793755 |
difference | -0.3303685 |