This directory contains the research data supporting "Trade-off between 
redox potential and strength of electrochemical CO2 capture in quinones".


It contains QChem input and output files, optimised geometries for the 
DFT calculations. The C folder is for unreacted CO2. There are three 
other parent directories:
 
	AQ-F-series: multiple substitutions of F on anthraquinone
	AQ-monosub: mono-substitutions of different functional groups on anthraquinone
	BQ-F-series: multiple substitutions of F on benzoquinone


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Within each parent directories, each molecule investigated is given a 
directory named according to 

	[quinone class]-[substituent]-[number of substituents]-[positions of substitution]

For example, AQ-F-2-1,3 means an anthraquinone with 2 F substituents at 
position 1 and 3. The best way to check these structures is to visualise 
using the saved optimised structures.

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Within each molecule folder, there should be at least 4 sub-folders: 
For example, molecule AQ-F-2-1,3 countains:

	AQ-F-2-1,3-Q
	AQ-F-2-1,3-Q2
	AQ-F-2-1,3-QC
	AQ-F-2-1,3-QCC
	
The additional suffix defines what species it is in the EECC scheme

	Q: neutral quinone
	Q1: quinone radical with 1 negative charge
	Q2: quinone anion with 2 negative charge
	QC: quinone anion with 1 captured CO2 with 2 negative charge 
	QCC: quinone anion with 2 captured CO2 with 2 negative charge


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Finally, within each sub-folder, you can find:

	[all.inp] qchem input 
	[gibbs.txt] all energetic information for calculation
	[sol.out] qchem output with solvent
	[Z-matrix.txt] optimised gas geometry
	[all.out] qchem output
	[sol.inp] qchem input with solvent