Data for: Theoretical Study of High-efficiency Organic Dyes with the Introduction of Different Auxiliary Heterocyclic Acceptors Based on IQ1 toward Dye-sensitized Solar Cells

These data include structural optimization output files, sp files, td files from Gaussian for all dyes.本数据集包含针对所有染料的 Gaussian 软件输出的结构优化结果文件，包括 sp 文件和 td 文件。