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_SM3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-347.8223465; Eh
thumbnail.jpeg29-Jul-2024SM3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-347.722743717; Eh
thumbnail.jpeg17-Jan-2026TSE3disoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G* SDD GENECP-1074.10066892; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-519.62833826859446; Eh
thumbnail.jpeg29-Jul-2024SP_TSF3a-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2628771; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2868331; Eh
thumbnail.jpeg29-Jul-2024SP_TSA2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3923294; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM8García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1177.2180408; Eh
thumbnail.jpeg29-Jul-2024Int2_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1284.31858944; Eh
thumbnail.jpeg29-Jul-2024SP_E11-goldfulGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-885.7458337; Eh
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