1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2024/M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Ag_Fe_N_din6_as_c1_1 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--630.30773561; eV
thumbnail.jpeg16-Jul-2024/M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Ag_Fe_N_din6_as_c1_1 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--
thumbnail.jpeg20-May-2025TDDFT_4-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRPBEPBE; TD-FCDEF2TZVPP-387.9159481; Eh
thumbnail.jpeg20-May-2025sp_²pent-II_aRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYPDEF2TZVPP-977.1031962; Eh
thumbnail.jpeg20-May-2025sp_pent-III_bRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPDEF2TZVPP-1274.9793008; Eh
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-2025opt_²cyc-TSRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYP6-31+G(D)-1014.94801965; Eh
thumbnail.jpeg20-May-20254-phenyl-1-buteneRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-388.042815233; Eh
thumbnail.jpeg20-May-2025CF3SO2ClRocha Guimaraes, Ana BeatrizGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1345.77578227; Eh
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