1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Mar-2026SP_A1_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-943.97125275819644; Eh
thumbnail.jpeg29-Jul-2024SP_preTSE5N_OMsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1738.3884034; Eh
thumbnail.jpeg29-Jul-2024SP_TSB3aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4241617; Eh
thumbnail.jpeg29-Jul-2024SP_TSF2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.266935; Eh
thumbnail.jpeg29-Jul-2024SP_B2biso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4458059; Eh
thumbnail.jpeg29-Jul-2024SP_TSE9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-885.6944234; Eh
thumbnail.jpeg29-Jul-2024B2a_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.17696490; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM14García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-945.1189937; Eh
thumbnail.jpeg29-Jul-2024TSE6_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1114.18053748; Eh
thumbnail.jpeg17-Jan-2026TSE3dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G* SDD GENECP-1074.10299629; Eh
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