1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2025bromobiphenylDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GEN-3037.1183927; Eh
thumbnail.jpeg3-Feb-2025prod-cyccycDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GEN-470.7601942; Eh
thumbnail.jpeg3-Feb-2025biph-radicalDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-462.8019372; Eh
thumbnail.jpeg25-Sep-2025/side_reactions sp_I6Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-788.9409147; Eh
thumbnail.jpeg20-May-2025sp_opt_²pent-TS_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.1008698; Eh
thumbnail.jpeg20-May-2025sp_opt_²pent-TS_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.0964716; Eh
thumbnail.jpeg20-May-2025opt_²pent-II_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-976.268718787; Eh
thumbnail.jpeg20-May-2025opt_²pent-II_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-976.263874508; Eh
thumbnail.jpeg20-May-2025opt_²pent-TS_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-976.260579949; Eh
thumbnail.jpeg20-May-2025opt_²pent-TS_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-976.257473760; Eh
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