Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"

John P Perdew; Jianwei Sun; Jinliang Ning; Manish Kothakonda; James W. Furness; Aaron D. Kaplan; Sebastian Ehlert; Jan Gerit Brandenburg

doi:10.5281/zenodo.6871949

Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"

Dataset en

Abstract

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VASP inputs and outputs for the:\n\n\n\tAr2 binding energy curve (Ar2_bpara.tar.gz)\n\tL28 set of layered-solid geometries and interlayer binding energies (L28.tar.gz)\n\tS22 set of interaction energies of weakly-bound complexes (S22.tar.gz)\n\n\nAll POTCAR files have been replaced by "potcar.txt" files containing the title(s) of the POTCAR(s) needed to reproduce the calculations. A preprint is available from the arXiv:2204.11717 (link).

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