Benchmarking Density Functional Methods for Accurate Prediction of Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts
收藏DataCite Commons2024-11-04 更新2024-08-19 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/25234249/4
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资源简介：
These folders contain optimized geometries of 9 organic photoredox catalysts that were benchmarked with 21 density functionals and 7 basis sets.
提供机构：
figshare
创建时间：
2024-05-13
