Research data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones"
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Description
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.
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Software / Usage instructions
Input and output files are in Q-Chem format.
Optimised geometries are in Z-matrix notation.
Keywords
DFT, redox potential, quinones
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Sponsorship
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