遇见数据集

Support Information for Structure-Property-Performance Relationships of Tetra-alkyl Core Substituted Phenazine Photoredox Catalysts in Organocatalyzed Atom Transfer Radical Polymerization

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Figshare2024-08-28 更新2026-04-28 收录
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These folders contain:- Conformation search with CREST- Separated folder for 1, 2, 1a, and 2a molecules:Log filesOptimization: s0-opt-freq-solv, s1-opt-freq-solv and t1-opt-freq-solvVertical Energies: s0-sp-tddft-solv and s1-sp-tddft-solvChelpg: s0-chelpg, s1-chelpg and t1-chelpgXYZ filesOptimization: s0-opt-freq-solv, s1-opt-freq-solv and t1-opt-freq-solv

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2024-08-28
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