1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSB3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1305.14791988; Eh
thumbnail.jpeg29-Jul-2024TSB3dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1305.15705642; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1116.89524713529977; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3b-chair_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.85640552808400; Eh
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_A2b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.4051802; Eh
thumbnail.jpeg29-Jul-2024F2biso_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.08681420; Eh
thumbnail.jpeg29-Jul-2024TSB10biso-PhGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1116.59077522; Eh
thumbnail.jpeg29-Jul-2024TSE2_SM8García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-945.900630610; Eh
thumbnail.jpeg29-Jul-2024E5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-885.562187006; Eh
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