1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024c120cn_2_kcn6_transfer1_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-8729.59110338; Eh
thumbnail.jpeg28-Aug-2024tsc120_dirc_radan_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D)-4572.67690746; Eh
thumbnail.jpeg29-Jul-2024SP_TSC2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2110883; Eh
thumbnail.jpeg29-Jul-2024SP_TSC2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2110516; Eh
thumbnail.jpeg29-Jul-2024SP_TSB6biso_3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.7603658; Eh
thumbnail.jpeg29-Jul-2024SP_TSB6biso_2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.7644244; Eh
thumbnail.jpeg29-Jul-2024SP_TSB6biso_1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.7613564; Eh
thumbnail.jpeg20-Sep-2024cat_subst_1Martí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPGENECP-3506.94051666; Eh
thumbnail.jpeg20-Sep-2024cat1Martí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPGENECP-2990.47631672; Eh
thumbnail.jpeg20-Sep-2024amide_outMartí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P)-516.435945987; Eh
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