1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-2025HE_DIPEA_m062xLi, YingziGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2TZVP-1233.4926334; Eh
thumbnail.jpeg17-Jul-2025II_-_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XDEF2TZVP-1377.0034928; Eh
thumbnail.jpeg17-Jul-2025HE__m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureUM062XDEF2TZVP-861.8478787; Eh
thumbnail.jpeg17-Jul-2025HE-_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-861.9973081; Eh
thumbnail.jpeg17-Jul-2025II_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-1376.875998; Eh
thumbnail.jpeg17-Jul-2025HE_m062xLi, YingziGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XDEF2TZVP-862.49777; Eh
thumbnail.jpeg20-May-2025ts_CF3_addition_to_internal_carbon_radical_interm_Cl_4-phenyl-1-Rocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-1185.37914280; Eh
thumbnail.jpeg20-May-2025radical_interm_CF3_internal_4-Ph-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-725.417328941; Eh
thumbnail.jpeg20-May-2025triplet_EDA_complexRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-3847.60212611; Eh
thumbnail.jpeg20-May-2025productRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-3299.35564553; Eh
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