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_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-2025pent-III_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1274.12752032; Eh
thumbnail.jpeg20-May-2025pent-III_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1274.12760115; Eh
thumbnail.jpeg3-Feb-2025ts-br-abstraction-biphDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-5591.5729923; Eh
thumbnail.jpeg3-Feb-2025ts-br-abstraction-cycDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-5364.0864194; Eh
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.jpeg25-Sep-2025/side_reactions ts_rad_HFIP_changeRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-788.493143114; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism sp_²R1bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-557.0769165; Eh
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