## Computational data for selection of PBE+50HFX function 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 pathways