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
| Name | Size | |
|---|---|---|
|
_README.txt
md5:9d562b079af1166262f84bd55a1a2895 |
1.9 kB | Download |
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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 |
| All versions | This version | |
|---|---|---|
| Views | 192 | 114 |
| Downloads | 226 | 121 |
| Data volume | 46.4 GB | 31.7 GB |
| Unique views | 159 | 86 |
| Unique downloads | 55 | 43 |
- Publication date:
- November 5, 2018
- DOI:
-
- Keyword(s):
- ruthenium complexes chloro/hydrido/phosphino ligands ab initio wave function basis set saturation limit density functional theory homogeneous complex speciation reactive-atom scattering
- License (for files):
- Creative Commons Attribution 4.0 International