Research data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones"
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Bui, A. (2022). Research data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones" [Dataset]. https://doi.org/10.17863/CAM.85559
See README.txt file for a detailed description of this dataset. It contains all QChem input files and output files, optimised geometries for the DFT calculations. There are four sub-directories: 1) AQ-F-series: multiple substitutions of F on anthraquinone 2) AQ-monosub: mono-substitutions of different functional groups on anthranquinone 3) BQ-F-series: multiple substitutions of F on benzoquinone 4) C: unreacted CO2.
Input and output files are in Q-Chem format. Optimised geometries are in Z-matrix notation.
DFT, redox potential, quinones
Publication Reference: https://doi.org/10.1021/acs.jpcc.2c03752
UKRI Future Leaders Fellowship (MR/T043024/1) BP Next Generation Fellowship EPSRC doctoral training award (ref EP/T517847/1) Walters-Kundert Next Generation Fellowship Fund
This record's DOI: https://doi.org/10.17863/CAM.85559
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/