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_TSE5aNGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3075834; Eh
thumbnail.jpeg29-Jul-2024SP_TSE5cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2950682; Eh
thumbnail.jpeg29-Jul-2024SP_TSE4cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3016933; Eh
thumbnail.jpeg29-Jul-2024SP_TSE4b-flatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2665453; Eh
thumbnail.jpeg29-Jul-2024SP_TSE4-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3015282; Eh
thumbnail.jpeg29-Jul-2024SP_TSE3cisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2985416; Eh
thumbnail.jpeg29-Jul-2024SP_TSE3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2999004; Eh
thumbnail.jpeg29-Jul-2024SP_TSE4bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2610389; Eh
thumbnail.jpeg28-Aug-2024tskcn6attack_nrsCGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-6443.28291272; Eh
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-c RuNi-c-C7-H-TSMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--1471.67292994; eV
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