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.<br> The file <strong>inventory</strong> gives you an overview of the data entries provided. <br> The PDF file <strong>labelling.pdf</strong> defines the symbols used for labelling various complexes.<br> In brief, the archive content is as follows: <strong>basis sets</strong> - definition of BS1 to BS5 <br> <strong>Z-matrix definitions</strong> - definition of internal coordinates for isomers considered<br> <strong>operational procedures</strong> - operation procedures for how to derive atomic orbital compositions <strong>density functionals</strong> - optimized structures calculated using various density functionals<br> <strong>wave functions</strong> - optimized structures calculated at various levels of wave function theory<br> <strong>population analyses</strong> - summary of electronic structure analysis<br> <strong>difference density</strong> - manipulated cube files used for electron density contours <strong>CCDB</strong> - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes<br> <strong>chemical speciation</strong> - structural optimization and energetics of reaction pathways