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_TSE2_SM5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1023.2927415; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1062.6249346; Eh
thumbnail.jpeg28-Aug-2024AFmin_outerscan28102García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-5056.76754481; Eh
thumbnail.jpeg29-Jul-2024SP_TSD3-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2579917; Eh
thumbnail.jpeg29-Jul-2024SP_TSD3aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2627856; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2645156; Eh
thumbnail.jpeg29-Jul-2024SP_TSD3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2520267; Eh
thumbnail.jpeg28-Aug-2024SP_c120cn_2_kcn4_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-7343.2119179; Eh
thumbnail.jpeg28-Aug-2024wb97xdSP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G(D,P)-2285.8620907; Eh
thumbnail.jpeg28-Aug-2024wpbehkcisSP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRHSEKCIS6-311+G(D,P)-2284.4524223; Eh
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