Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes

The dataset provides all relevant computational data for selecting the hybrid GGA functional (PBE) with 50% HF exchange and saturated (def2TZVP) basis set as the most reasonable level of theory that reproduces the current golden standard of CCSD(T) results for Ru-Cl/H-PR3 complexes. The file inventory gives you an overview of the data entries provided. The PDF file labelling.pdf defines the symbols used for labelling various complexes. In brief, the archive content is as follows: basis_sets - definition of BS1 to BS5 Z-matrix - definition of internal coordinates for isomers considered SOPs - operation procedures for how to derive atomic orbital compositions DFT - optimized structures calculated using various density functionals WFN - optimized structures calculated at various levels of wave function theory populations - summary of electronic structure analysis density_difference - manipulated cube files used for electron density contours CCDB - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes speciation - structural optimization and energetics of reaction pathwayspublication DOI will be provided upon acceptance of manuscript for publicatio