Benchmarking Density Functional Methods for Accurate Prediction of Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts
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These folders contain optimized geometries, log files, and predicted properties of nine organic photoredox catalysts, which were benchmarked using 21 density functionals and seven basis sets.
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figshare创建时间：
2025-05-22
