1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024nacndmf4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1249.38771234; Eh
thumbnail.jpeg28-Aug-2024nacndmf3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1000.84307094; Eh
thumbnail.jpeg28-Aug-2024nacndmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-503.750005845; 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_E2_SM7bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-870.8569741; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM6bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1062.6484539; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM7García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-870.8398766; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1062.6416702; Eh
thumbnail.jpeg28-Aug-2024m052xD3LLTSP_c120_c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM052X6-31+G(D,P)-4572.5445504; Eh
thumbnail.jpeg28-Aug-2024m052xD3LLTSP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM052X6-31+G(D,P)-2286.2588898; Eh
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