Probing Competitive Photochemical Pathways of 2,5-Dichlorofuran via Surface Hopping Dynamics and Ultrafast Electron Diffraction

The following data set consists of all the required source files for the Surface Hopping dynamics and Ultrafast Electron Diffraction (UED) calculations presented in "Probing Competitive Photochemical Pathways of 2,5-Dichlorofuran via Surface Hopping Dynamics and Ultrafast Electron Diffraction" Included are: Initial conditions used in the dynamics simulations. Input files for all calculations. Raw data generated from dynamics simualtions and ultrafast electron diffraction (UED) calculations. Within the archive, README files are provided for more detailed information about the contents of the folder.本数据集包含发表于《基于表面跳跃动力学与超快电子衍射(Ultrafast Electron Diffraction, UED)探究2,5-二氯呋喃的竞争性光化学路径》一文中所采用的表面跳跃动力学（Surface Hopping Dynamics）与超快电子衍射（UED）计算所需的全部源文件。 具体包含以下内容： 1. 动力学模拟所使用的初始条件 2. 所有计算任务的输入文件 3. 动力学模拟与超快电子衍射（UED）计算生成的原始数据 本归档文件内附带README文档，以供读者了解该文件夹内各内容的详细信息。