Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

We have developed a novel Python based automated program - ChemSpaX - to explore the chemical space of molecules, especially transition metal complexes. ChemSpaX, in conjunction with density functional, and density functional tight-binding theory was applied to explore the local chemical space of Ru- and Mn- based pincer complexes, Cobalt porphyrin complex, and a M2L4 type molecular cage. The resulting geometric, thermodynamic, and electronic parameters have been reported in this dataset.

本研究开发了一款基于Python的新型自动化程序——ChemSpaX，用于探索分子的化学空间，尤其是过渡金属配合物（transition metal complexes）的化学空间。本研究将ChemSpaX与密度泛函理论（density functional theory）、密度泛函紧束缚理论（density functional tight-binding theory）相结合，用于探究钌（Ru）基、锰（Mn）基钳形配合物（pincer complexes）、钴卟啉配合物（cobalt porphyrin complex）以及M₂L₄型分子笼（M₂L₄ type molecular cage）的局域化学空间。本数据集收录了由此得到的几何、热力学与电子结构参数。