Data for "Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives"

In- and output data for MOF-5 and derivatives, including metal node exchange with Sr and functionalization with hydroxyl, included in the paper “Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and its Derivatives”. The “.zip”'s are named after the crystal structure, the corresponding functional and the related dispersion correction, while “wovdw” means without van der Waals interaction. Each “.zip“ file consists of: crystal pre-optimization crystal optimization post-processing projected density of states [pdos] partial charges cube partial (phonons) (super_cell_optimization) The phonons were calculated only for MOF-5 in respect to “PBE”, “R2SCAN”, and “PBE0” functionals. Also, each calculation includes its slurm file containing the necessary resources.