Benchmarking Density Functional Methods for Accurate Prediction of Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts

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.

本文件夹组收录了九种有机光氧化还原催化剂（organic photoredox catalysts）的优化几何结构、日志文件与预测性质，相关数据采用21种密度泛函（density functionals）及7种基组（basis sets）完成了基准测试。