Research data supporting "Trade-off between redox potential and the strength of electrochemical CO2 capture in quinones"
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下载链接：
https://www.repository.cam.ac.uk/handle/1810/340138
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资源简介：
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.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2022-06-16
