III.G.10.a. |
Energy differences between frozen core and full core for MP4/6-31G*
For (1-Butanethiol)Energy (hartrees) | |
---|---|
frozen core | -188.6152595 |
correlated core | -188.6248204 |
difference | -0.0095609 |
Energy (hartrees) | |
---|---|
frozen core | -188.6152598 |
correlated core | -188.6248204 |
difference | -0.0095607 |
Energy (hartrees) | |
---|---|
frozen core | -188.6173072 |
correlated core | -188.6268455 |
difference | -0.0095382 |
Energy (hartrees) | |
---|---|
frozen core | -188.6173070 |
correlated core | -188.6268455 |
difference | -0.0095385 |