Complete dataset for the publication: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

The dataset contains results of quantum chemical computations aimed at localization of the most stable stereoisomers of complexes formed by a wide variety of pincer ligands with Mn, Fe, and Ru. Specifically, it contains optimized geometries (XYZ) and relative energies (XLSX) of optimized complexes, and the Python script (PY) used for the generation of starting geometries for the high-throughput computations, reported in " <strong>"MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis" in J. Chem. Theory Comput. 2024</strong><br>- XYZ: multiple xyz-files, containing optimized geometries of all possible stereo configurations of a complex corresponding to the given combination of backbone, substituents, and central atom- XLSX: contains relative electronic energies of computed complexes- PY: Python script used for the generation of starting geometries for the high-throughput computations

本数据集收录量子化学计算结果，旨在定位由多种钳形配体（pincer ligands）与锰（Mn）、铁（Fe）及钌（Ru）形成的配合物的最稳定立体异构体。具体而言，数据集包含优化配合物的几何结构（XYZ格式）、相对能量（XLSX格式），以及用于生成高通量计算初始几何结构的Python脚本（PY格式）。该数据集相关研究成果发表于2024年《Journal of Chemical Theory and Computation》期刊的论文《MACE：过渡金属配合物立体化学的自动化评估及其在计算催化中的应用》。各文件类型说明如下：
- XYZ格式文件：包含多个xyz文件，存储对应特定骨架、取代基与中心原子组合的配合物所有可能立体构型的优化几何结构；
- XLSX格式文件：收录已计算配合物的相对电子能量；
- PY格式文件：用于生成高通量计算初始几何结构的Python脚本。