10.5281/zenodo.1478258
https://zenodo.org/records/1478258
oai:zenodo.org:1478258
Robert K Szilagyi
Robert K Szilagyi
0000-0002-9314-6222
Montana State University
Savio Poovathingal
Savio Poovathingal
0000-0001-7350-5104
Montana State University
Timothy K Minton
Timothy K Minton
0000-0003-4577-7879
Montana State University
Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes
Zenodo
2018
ruthenium complexes
chloro/hydrido/phosphino ligands
ab initio wave function
basis set saturation limit
density functional theory
homogeneous complex speciation
reactive-atom scattering
2018-11-05
eng
10.5281/zenodo.1203674
3.0
Creative Commons Attribution 4.0 International
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