1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Mar-2026SP_F3-flat_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1090.30543740294411; Eh
thumbnail.jpeg16-Mar-2026SP_F3-flat_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.87887066481721; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM5b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1254.4464875; Eh
thumbnail.jpeg29-Jul-2024SP_TSB8biso_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.7217299; Eh
thumbnail.jpeg29-Jul-2024SP_P4cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-708.6056556; Eh
thumbnail.jpeg29-Jul-2024preTSE10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1114.22267656; Eh
thumbnail.jpeg29-Jul-2024E2_SM14bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-944.939575660; Eh
thumbnail.jpeg29-Jul-2024B2b_rsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.18246996; Eh
thumbnail.jpeg29-Jul-2024P1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.736668147; Eh
thumbnail.jpeg16-Mar-2026SP_F2biso_b_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.88229841972316; Eh
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