Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW

The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file frequency_data_for_statistical_analysis.xlsx is an excel file containing 11 differently named worksheets. Each worksheet contains the name of the XC functionals used. All the quantities are calculated using the standard mathematical formula of EXCEL. The distribution_of_signed_error_plot.pdf is a pdf file containing the distribution of signed error obtained for each molecule using 17 different XC functionals. The distribution plots are obtained using the distribution formula given in the upcoming article. All the plots have been created using GNUPLOT software. The text files are tab delimited text files obtained from the excel worksheets.

该数据集包含了重现文章《基准测试密度泛函方法用于谐波振动频率》中所有结果的所需数据（正在审稿中）。文件 frequency_data_for_statistical_analysis.xlsx 为 Excel 文件，包含 11 个不同命名的电子表格。每个电子表格中包含所使用的 XC 泛函的名称。所有数据均使用 EXCEL 的标准数学公式进行计算。文件 distribution_of_signed_error_plot.pdf 为 PDF 文件，其中包含使用 17 种不同的 XC 泛函获得的每个分子的符号误差分布。分布图使用即将发表的文章中给出的分布公式生成。所有图表均使用 GNUPLOT 软件创建。文本文件是从 Excel 工作表获取的制表符分隔的文本文件。