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_SM6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1293.75941; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM10bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1001.2896061; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM7bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-870.8569741; Eh
thumbnail.jpeg29-Jul-2024TSE3b-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.09490563; Eh
thumbnail.jpeg29-Jul-2024TSE2_SM14García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-944.918798273; Eh
thumbnail.jpeg29-Jul-2024D2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.07408823; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1115.95746220516435; Eh
thumbnail.jpeg16-Mar-2026SP_E2b_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.91976708580637; Eh
thumbnail.jpeg29-Jul-2024SP_TSF3a-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.252041; Eh
thumbnail.jpeg29-Jul-2024SP_TSE4bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2610389; Eh
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