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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Sep-2025/System_B_without_the_silyl_group BdApaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1577.22032647; Eh
thumbnail.jpeg10-Sep-2025/System_B_without_the_silyl_group BTS2Apaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-1887.16408829; Eh
thumbnail.jpeg10-Sep-2025/System_B_without_the_silyl_group BeApaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1887.18189014; Eh
thumbnail.jpeg10-Sep-2025/System_B_without_the_silyl_group BcApaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D) LANL2DZ GENECP-1986.42752245; Eh
thumbnail.jpeg10-Sep-2025/System_B_without_the_silyl_group BaApaloo-Messan, EdmondGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-872.754233927; 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 ²R1bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-556.464430567; 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 2hRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-567.303294387; Eh
thumbnail.jpeg25-Sep-2025/HFIP_mechanism 1aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-556.674043057; Eh
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