1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Sep-2025/side_reactions sp_I7Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-76.8642704; Eh
thumbnail.jpeg20-May-2025TDDFT_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRPBEPBE; TD-FCDEF2TZVPP-387.9159481; Eh
thumbnail.jpeg20-May-2025sp_²pent-II_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.1031962; Eh
thumbnail.jpeg20-May-2025sp_pent-III_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-1274.9793008; Eh
thumbnail.jpeg20-May-2025sp_²pent-II_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.1098851; Eh
thumbnail.jpeg20-May-2025sp_pent-III_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-1274.9789119; Eh
thumbnail.jpeg20-May-2025opt_²cyc-TSRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYP6-31+G(D)-1014.94801965; Eh
thumbnail.jpeg20-May-20254-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-388.042815233; Eh
thumbnail.jpeg20-May-2025CF3SO2ClRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1345.77578227; Eh
thumbnail.jpeg20-May-2025sp_²cyc-TSRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-1015.2301924; Eh
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