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.

本研究在均相催化剂计算高通量筛选的背景下，评估了配体构型对过渡金属配合物稳定性及理化性质的影响。研究采用自动化工作流完成配合物生成、基于配体咬角的排序、密度泛函理论（Density Functional Theory，DFT）优化以及描述符提取流程；随后利用机器学习（Machine Learning，ML）技术对提取得到的描述符进行分析。本数据集包含了本次研究使用的自动化工作流版本——开放双齿配体探索器（Open Bidentate Ligand eXplorer，OBeLiX）。此外，数据集还涵盖了全部密度泛函理论数据、数据分析结果以及计算得到的各类描述符。