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

Dataset

DOI

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.

Identifier
DOI	https://doi.org/10.18710/2DQK6Z
Metadata Access	https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/2DQK6Z

Provenance
Creator	Alam, Md Mehboob
Publisher	DataverseNO
Contributor	Ruud, Kenneth; Alam, Md Mehboob; UiT The Arctic University of Norway
Publication Year	2018
Rights	CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess	true
Contact	Ruud, Kenneth (UiT The Arctic University of Norway); Alam, Md Mehboob (UiT The Arctic University of Norway)

Representation
Resource Type	Dataset
Format	text/plain; application/pdf; application/vnd.openxmlformats-officedocument.spreadsheetml.sheet
Size	2038; 76901; 75646; 71700; 70615; 164788; 1666984; 368175; 271747; 2733050; 104821; 101625; 99700; 89673
Version	1.2
Discipline	Chemistry; Natural Sciences