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_TSA2aiso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3929286; Eh
thumbnail.jpeg29-Jul-2024SP_TSB8bisoH-protodemetGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1345.9744927; Eh
thumbnail.jpeg29-Jul-2024SP_TS2_SM5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1254.4237628; Eh
thumbnail.jpeg29-Jul-2024TS2_SM10isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1232.15311838; Eh
thumbnail.jpeg29-Jul-2024TSF4-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.07183271; Eh
thumbnail.jpeg29-Jul-2024B1aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-957.419139114; Eh
thumbnail.jpeg29-Jul-2024P2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-477.345084450; Eh
thumbnail.jpeg16-Mar-2026SP_TSE3b-chair_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.48327150721684; Eh
thumbnail.jpeg16-Mar-2026SP_E3-flat_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.91589720635807; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM10b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1232.4172486; Eh
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