1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-2025sp_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-388.4711319; Eh
thumbnail.jpeg20-May-2025sp_radical_bromoRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-2574.1449546; Eh
thumbnail.jpeg20-May-2025sp_radical_CF3Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-337.7156249; Eh
thumbnail.jpeg20-May-2025sp_BF4_anionRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-424.6855154; Eh
thumbnail.jpeg20-May-2025SO2Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-548.364407574; Eh
thumbnail.jpeg20-May-2025ts_radical_CF3_addition_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-725.352686189; Eh
thumbnail.jpeg20-May-2025sp_protonated_bromophthalimideRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-3087.2707937; Eh
thumbnail.jpeg20-May-2025sp_triplet_EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-3849.1146769; Eh
thumbnail.jpeg20-May-2025sp_N_bromophthalimideRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-3086.8909626; Eh
thumbnail.jpeg20-May-2025sp_EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-3849.1620418; Eh
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