1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
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-2025op-ni1-qDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-3600.5548995; Eh
thumbnail.jpeg3-Feb-2025lni2oacDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ GEN-2783.0972138; Eh
thumbnail.jpeg3-Feb-2025lni2brDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPCC-PVTZ GEN-5128.7723593; Eh
thumbnail.jpeg25-Sep-2025/side_reactions sp_I8Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-116.1893037; Eh
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