1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-2025ts_CF3_addition_to_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-725.352167195; Eh
thumbnail.jpeg20-May-2025ts_SO2_releaseRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-1733.77690996; Eh
thumbnail.jpeg20-May-2025ts_Cl_migrationRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-848.082647159; Eh
thumbnail.jpeg20-May-2025radical_CF3Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-337.300627765; Eh
thumbnail.jpeg20-May-2025SO2Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31+G(D)-548.608593217; Eh
thumbnail.jpeg20-May-2025sp_triplet_EDA_complex_chloro_trifluoromethylationRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-1735.1472719; Eh
thumbnail.jpeg20-May-2025sp_radical_intermediate_Cl_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-848.6779206; Eh
thumbnail.jpeg20-May-2025TDDFT_EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRPBEPBE; TD-FCDEF2TZVP-3847.5583148; Eh
thumbnail.jpeg20-May-2025sp_ts_SO2_releaseRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-1735.1330887; Eh
thumbnail.jpeg20-May-2025sp_radical_CF3SO2Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-886.4617323; Eh
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