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Research data . Dataset . 2018

Computational Data For Selection Of Pbe+50Hfx Functional For Studying Ru-Cl/H-Pr3 Complexes

Robert K Szilagyi; Savio Poovathingal; Timothy K Minton;
Open Access   English  
Abstract
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 definitions - definition of internal coordinates for isomers considered operational procedures - operation procedures for how to derive atomic orbital compositions density functionals - optimized structures calculated using various density functionals wave functions - optimized structures calculated at various levels of wave function theory population analyses - summary of electronic structure analysis difference density - manipulated cube files used for electron density contours CCDB - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes chemical speciation - structural optimization and energetics of reaction pathways
publication DOI will be provided upon acceptance of manuscript for publication
Subjects

ruthenium complexes, chloro/hydrido/phosphino ligands, ab initio wave function, basis set saturation limit, density functional theory, homogeneous complex speciation, reactive-atom scattering