1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024SP_TSE7cNGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1073.8568871; Eh
thumbnail.jpeg29-Jul-2024SP_TSE6_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1114.4082522; Eh
thumbnail.jpeg28-Aug-2024AFmin_doublescanAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.78621928; Eh
thumbnail.jpeg28-Aug-2024tsc120cn2_2c_ksalt_b_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-5958.20472935; Eh
thumbnail.jpeg29-Jul-2024SP_TSC3aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2154655; Eh
thumbnail.jpeg29-Jul-2024SP_TSC3bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2126871; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2658169; Eh
thumbnail.jpeg29-Jul-2024SP_TSC3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2048396; Eh
thumbnail.jpeg29-Jul-2024SP_TSC3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2090806; Eh
thumbnail.jpeg20-Sep-2024P3Martí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPGEN-4041.81896791; Eh
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