Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article A comprehensive assessment of hybrid KS DFT functionals, V. Kumar, S. Śmiga, and I. Grabowski

The supporting file contains the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials DOI: 10.1021/acs.jpclett.4c01979AuthorsIreneusz GrabowskiInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandSzymon ŚmigaInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandVignesh KumarInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandGeneral informationTitle of the dataset: "Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979Description: Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979Contact person for questions: Ireneusz GrabowskiKeywords used to describe the data topic: exchange-correlation functional,exchange-correlation potentials DFT, KS-DFT, hybrid functionalsLanguage information: EnglishData overview:Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979Sharing and accessing informationLicense: CC0 Creative Commons Zero 1.0Link to publications that use the data: not available yetRecommended citation for the data: V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979Methodological informationSupporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979Data-specific informationFile ccsd_t_average_global_error.dat contains the individual values of the average relative errors for all hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979 Definitions, details, systems, and basis sets can be found in the article.Data format: no of functional# functional_name functional_type HF_cfs Delta_rho*Vxc Delta_Vxc Delta_Et Delta_ip Delta_rho Delta_Vc Delta_rho_c