1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024AFts_orthoscan63108_1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-5056.76996365; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1001.2620474; Eh
thumbnail.jpeg28-Aug-2024AFmin_outererscan3671García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.77261811; Eh
thumbnail.jpeg28-Aug-2024AFmin_orthoscan63108García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.76182030; Eh
thumbnail.jpeg28-Aug-2024AFmin_innerscan5584García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.78823042; Eh
thumbnail.jpeg28-Aug-2024AFmin_doublescanBGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.78800493; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2617885; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.264477; Eh
thumbnail.jpeg29-Jul-2024SP_TSC2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2160166; Eh
thumbnail.jpeg29-Jul-2024SP_TSC2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.1997583; Eh
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