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
BibTeX Export
@dataset{robert_k_szilagyi_2018_1478258,
author = {Robert K Szilagyi and
Savio Poovathingal and
Timothy K Minton},
title = {{Computational data for selection of PBE+50HFX
functional for studying Ru-Cl/H-PR3 complexes}},
month = nov,
year = 2018,
note = {{publication DOI will be provided upon acceptance
of manuscript for publication}},
publisher = {Zenodo},
version = {3.0},
doi = {10.5281/zenodo.1478258},
url = {https://doi.org/10.5281/zenodo.1478258}
}
202
249
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 202 | 121 |
| Downloads | 249 | 132 |
| Data volume | 53.0 GB | 38.3 GB |
| Unique views | 169 | 93 |
| Unique downloads | 75 | 51 |
Indexed in
- 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