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

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posted on 2025-05-22, 14:11 authored by Leticia Adao GomesLeticia Adao Gomes, Steven LopezSteven Lopez

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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NSF-CHE-2318141

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Keywords

Organic Photoredox Catalyst Excited State Redox Potentials Ground State Redox Potentials DFT Quantum Chemistry Redox Potential Benchmarking Photochemistry Computational Chemistry Organic Chemistry

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CC BY 4.0

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

Funding

NSF-CHE-2318141

History

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Keywords

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