Iridium DMSO driver calculations
收藏DataCite Commons2020-09-03 更新2024-07-27 收录
下载链接：
https://figshare.com/articles/dataset/Iridium_DMSO_driver_calculations/4262423/1
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资源简介：
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.
提供机构：
figshare
创建时间：
2017-05-07
