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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 - 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

publication DOI will be provided upon acceptance of manuscript for publication
Files (2.4 GB)
Name Size
_README.txt
md5:0db35831eaa4e32e5264f08389a7e56d
1.6 kB Download
basis_sets.zip
md5:09407c7bafc53332fb38b5112eacd1cf
15.1 kB Download
CCDB.zip
md5:16a298ee29a1ef4f7befb26eb24afbdc
5.9 MB Download
density_difference.zip
md5:0bb3061ff322bc2eb7136ed9fafb4dd0
183.1 MB Download
DFT.zip
md5:97e4c0f7ac71e16647bfd37066140f88
248.2 kB Download
inventory
md5:c16455b39192d926ba86c501d3f9fff4
70.6 kB Download
labelling.pdf
md5:3c6cfe7fd6f724c226f75eebd2dfa076
196.7 kB Download
populations.zip
md5:2e9b16d6cb04ad72831490c2e046dadb
2.2 GB Download
SOPs.zip
md5:3ddd48e4fdd6be2ea3698accae682f4e
14.7 MB Download
speciation.zip
md5:e7cb879d6a54894921aa2ae3aa1584fb
1.0 MB Download
WFN.zip
md5:eddb6db4c8f4d5c32d5cc08f3f75a0d1
119.0 kB Download
Z-matrix.zip
md5:fe1b0b25d6ef568a89c193a11a385325
5.4 kB Download
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