Iridium DMSO driver calculations

Abstract

Input and output files and XYZ coordinates from driver calculations on the trans-bis(DMSO)tetrachloroiridate anion. The effect of rotation of one DMSO ligand about the Ir–S axis is investigated by DFT. B3LYP-D def2-svp on all atoms but Ir, which was treated with the Stuttgart-Dresden ECP and def2-tzvp for the valence electrons