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_Int2_SM9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1510.7280433; Eh
thumbnail.jpeg29-Jul-2024SP_MsOHGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-664.4418412; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM8bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-946.1044447; Eh
thumbnail.jpeg29-Jul-2024SP_B5bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.8241633; Eh
thumbnail.jpeg29-Jul-2024P4cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-708.390056324; Eh
thumbnail.jpeg29-Jul-2024P1bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.772590216; Eh
thumbnail.jpeg16-Mar-2026SP_E3-flat_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.49882912964176; Eh
thumbnail.jpeg29-Jul-2024A2a_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1321.13354273; Eh
thumbnail.jpeg29-Jul-2024SP_TSB6biso_3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.7603658; Eh
thumbnail.jpeg29-Jul-2024SP_F3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.3100236; Eh
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