Dataset Open Access

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

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 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
Files (2.4 GB)
Name Size
_README.txt
md5:9d562b079af1166262f84bd55a1a2895
1.9 kB Download
basis sets.zip
md5:f4f3878f516f9cac89f1bee6092cf98f
15.0 kB Download
CCDB.zip
md5:bacefb77b5647a2fc2aff3d217fe944c
5.9 MB Download
chemical speciation.zip
md5:beffd98887ec60545368270d67e697c7
108.7 kB Download
density differences.zip
md5:45a0aec6db5ab245e774ffb439e08c09
183.1 MB Download
density functionals.zip
md5:f7d50fb3c4afdd267051cb15886ef278
247.3 kB Download
inventory
md5:a2f7ba405c323c5eb817782c8f191ea3
76.3 kB Download
labelling.pdf
md5:b7d8d0dc21bf6609fbdfb8bbb8d8bdde
214.5 kB Download
operational procedures.zip
md5:8974b32ea37ba14aa4c26ec4b9cfa49c
14.7 MB Download
population analyses.zip
md5:73b0f6b9a3190d0ee7f2f870a7bd1cf3
2.2 GB Download
wave functions.zip
md5:4b56023b6dbdfb75e5e720a1dc95d228
124.8 kB Download
Z-matrix definitions.zip
md5:900cce2d0492e2b0c30f477e7714d6df
5.3 kB Download
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