12 files

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

posted on 19.03.2018 by Robert K Szilagyi, Savio Poovathingal, Timothy K Minton

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 pathways