Benchmarking Density Functional Methods for Accurate Prediction of Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts
收藏DataCite Commons2025-06-01 更新2025-09-08 收录
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https://figshare.com/articles/dataset/Benchmarking_Density_Functional_Methods_for_Accurate_Prediction_of_Ground_and_Excited_State_Reduction_and_Oxidation_Potentials_of_Organic_Photoredox_Catalysts/25234249/6
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资源简介：
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.
提供机构：
figshare
创建时间：
2025-05-22
