Data underlying the publication: Unveiling the Impact of Ligand Configurations and Structural Fluxionality on Virtual Screening of Transition-Metal Complexes

We evaluated the influence of ligand configurations on the stability and physical-chemical properties of transition metal complexes in the context of computational high-throughput screening of homogeneous catalysts. We employed an automated workflow for the generation of complexes, sorting based on bite angles of ligands, DFT optimization and descriptor extraction. The descriptors were analyzed using ML techniques. The version of our workflow, Open Bidentate Ligand eXplorer (OBeLiX), that was used for this study is contained in this dataset. Additionally, all DFT data, data analysis and calculated descriptors are present.