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_TSB5bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4171419; Eh
thumbnail.jpeg29-Jul-2024SP_TS2_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1232.3975816; Eh
thumbnail.jpeg29-Jul-2024SP_TSB3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4099485; Eh
thumbnail.jpeg29-Jul-2024TS2_SM5_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1254.17851031; Eh
thumbnail.jpeg29-Jul-2024TSA3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1321.10029883; Eh
thumbnail.jpeg29-Jul-2024TSC3bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1496.90491654; Eh
thumbnail.jpeg29-Jul-2024P2cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-477.328549684; Eh
thumbnail.jpeg29-Jul-2024IRCTSF5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31G(D) SDD-1090.18622745; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3ciso_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.85104454511429; Eh
thumbnail.jpeg16-Mar-2026SP_A1_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-944.30175513349434; Eh
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