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_CF3SO2ClRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-1346.7257401; Eh
thumbnail.jpeg20-May-2025sp_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-388.4705238; Eh
thumbnail.jpeg20-May-2025sp_radical_CF3Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-337.7157832; Eh
thumbnail.jpeg20-May-2025sp_radical_interm_CF3_phenyl_ring_4-Ph-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-726.2186094; Eh
thumbnail.jpeg20-May-2025sp_radical_interm_CF3_internal_4-Ph-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-726.249851; Eh
thumbnail.jpeg20-May-20257_b3lypArranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-2463.40745155; Eh
thumbnail.jpeg20-May-20257_bp86Arranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86GENECP-2463.5498782; Eh
thumbnail.jpeg20-May-20257_dplnoArranz, IsabelOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-2450.31904730; Eh
thumbnail.jpeg20-May-20257_bmkArranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRBMKGENECP-2460.6586689; Eh
thumbnail.jpeg20-May-20259_bp86Arranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86GENECP-2993.1672978; Eh
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