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/HFIP_mechanism ²R1aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-567.459661586; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism ²R2aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-114.968625228; Eh
thumbnail.jpeg25-Sep-2025/side_reactions ²R5aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-39.8087122915; Eh
thumbnail.jpeg25-Sep-2025/side_reactions I8Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-116.047273498; Eh
thumbnail.jpeg25-Sep-2025/side_reactions I4Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-75.7750520653; 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-2025sp_²pent-II_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.1031962; Eh
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