Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW (doi:10.18710/2DQK6Z)

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

doi:10.18710/2DQK6Z

DataverseNO

2018-07-19

1

Alam, Md Mehboob, 2018, "Replication Data for: Benchmarking density functional methods for harmonic vibrational frequencies. IN REVIEW", https://doi.org/10.18710/2DQK6Z, DataverseNO, V1

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

doi:10.18710/2DQK6Z

Alam, Md Mehboob (UiT The Arctic University of Norway)

UiT The Arctic University of Norway

DataverseNO

UiT The Arctic University of Norway

Ruud, Kenneth

Alam, Md Mehboob

Alam, MD Mehboob

2018-07-16

https://doi.org/10.18710/2DQK6Z

Chemistry, Harmonic vibrational frequency, Benchmarking DFT functionals, Computational Chemistry, Density functional theory, Quantum Chemistry

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.

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01_README.txt

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README file: Contains description of all the files uploaded

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AF_sig_err.txt

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tab delimited text file containing signed error over all the vibrational frequencies

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AF_sig_rel_err.txt

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tab delimited text file containing signed relative error over all the vibrational frequencies

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AF_unsig_err.txt

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tab delimited text file containing unsigned error over all the vibrational frequencies

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AF_unsig_rel_err.txt

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tab delimited text file containing unsigned relative error over all the vibrational frequencies

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all_freq.txt

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tab delimited text file containing all the vibrational frequencies together and also absolute error

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distribution_of_signed_error_plot.pdf

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plot showing distribution of signed error over the vibrational frequencies in each molecule

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each_mol.txt

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tab delimited text file containing vibrational frequencies of each molecule

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frequency_data_for_statistical_analysis.xlsx

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excel file containing all the data

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freq_range.txt

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tab delimited text file containing signed error and signed relative error over the three frequencies ranges

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sig_err.txt

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tab delimited text file containing signed error for each molecule

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sig_rel_err.txt

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tab delimited text file containing signed relative error for each molecule

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unsig_err.txt

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tab delimited text file containing unsigned error for each molecule

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unsig_rel_err.txt

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tab delimited text file containing unsigned relative error for each molecule

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