Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW
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https://dataverse.no/citation?persistentId=doi:10.18710/2DQK6Z
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资源简介：
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.
提供机构：
UiT The Arctic University of Norway
创建时间：
2018-01-01
