1. Institute of Chemical Research of Catalonia

Browsing by Author Rocha Guimaraes, Ana Beatriz

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Showing results 1 to 20 of 185  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-20254-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-388.042815233; Eh
thumbnail.jpeg20-May-20254-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-388.043552454; Eh
thumbnail.jpeg20-May-2025BF4_anionRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-424.140232928; Eh
thumbnail.jpeg20-May-2025CF3SO2_anionRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-885.682107231; Eh
thumbnail.jpeg20-May-2025CF3SO2BrRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-3459.58244141; Eh
thumbnail.jpeg20-May-2025CF3SO2ClRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1345.77578227; Eh
thumbnail.jpeg20-May-2025EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-3847.63730447; Eh
thumbnail.jpeg20-May-2025EDA_complex_chloro_trifluoromethylationRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1733.82851291; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism 1aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-556.674043057; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism 2hRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-567.303294387; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism 3aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-555.463761349; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1123.99518748; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism I10Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-789.225641705; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism I11Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-115.639029217; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism I1aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-452.481261048; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism I1bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-555.867446908; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism I8Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-452.925230132; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism sp_1aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-557.2879842; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism sp_2hRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-567.95412; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism sp_3aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-556.0763296; Eh
Showing results 1 to 20 of 185  next >