1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024SM13García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-116.657647900; Eh
thumbnail.jpeg29-Jul-2024IRCTSE5bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31G(D) SDD-1074.14601914; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-520.07352223672638; Eh
thumbnail.jpeg16-Mar-2026SP_F3c_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.90701988529077; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM10_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1232.4103945; Eh
thumbnail.jpeg29-Jul-2024SP_TSB2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.407898; Eh
thumbnail.jpeg29-Jul-2024A1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-944.532403688; Eh
thumbnail.jpeg29-Jul-2024SP_B2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4396402; Eh
thumbnail.jpeg29-Jul-2024TSE5aNGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.09556979; Eh
thumbnail.jpeg29-Jul-2024TSF3cisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.05272985; Eh
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