Iridium DMSO driver calculations

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.

本数据集包含针对反式-双(二甲基亚砜，Dimethyl Sulfoxide，简称DMSO)四氯合铱阴离子的驱动计算所得的输入文件、输出文件与XYZ坐标。本研究通过密度泛函理论（Density Functional Theory，简称DFT），探究了单个二甲基亚砜配体沿Ir–S轴旋转对体系的影响。计算参数设置如下：除铱原子外其余所有原子均采用B3LYP-D泛函结合def2-svp基组；铱原子则使用斯图加特-德累斯顿有效核势（Stuttgart-Dresden ECP）以及价层def2-tzvp基组进行处理。