Structures used for "Unimolecular Decomposition Reactions of Picric Acid and ...

The dataset contains xyz-files with geometries for structures used for calculations in"Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT...本数据集包含xyz文件（xyz-files），其中存储了论文《苦味酸及其甲基衍生物的单分子分解反应——基于密度泛函理论（DFT）...》中所述计算所用结构的几何构型。