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_TS2_SM15_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1515.4171881; Eh
thumbnail.jpeg29-Jul-2024postTSE5N_OMsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1738.03681974; Eh
thumbnail.jpeg29-Jul-2024TSB8biso-protodemetGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1345.22500242; Eh
thumbnail.jpeg29-Jul-2024SP_P3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9856658; Eh
thumbnail.jpeg29-Jul-2024TS2_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1284.30341165; Eh
thumbnail.jpeg29-Jul-2024E2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1074.12292384; Eh
thumbnail.jpeg16-Mar-2026SP_E2b_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1074.34286467036191; Eh
thumbnail.jpeg16-Mar-2026NBO_TSF2bGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.85149358973695; 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-2024TSA2biso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1321.12263972; Eh
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