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_SM15García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1515.4278658; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1254.426081; Eh
thumbnail.jpeg28-Aug-2024SP_c120cn_2c_ksalt_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-5264.6706998; Eh
thumbnail.jpeg28-Aug-2024nadmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-410.781557757; Eh
thumbnail.jpeg28-Aug-2024naGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point MinimumRB3LYP6-31G(D)-162.238306055; Eh
thumbnail.jpeg29-Jul-2024SP_E7eN-protGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3744592; Eh
thumbnail.jpeg29-Jul-2024SP_E7bNGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-885.2348095; Eh
thumbnail.jpeg29-Jul-2024SP_E8-goldfulGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-885.7218649; Eh
thumbnail.jpeg29-Jul-2024SP_E6N-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-477.4985085; Eh
thumbnail.jpeg29-Jul-2024SP_E8-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-288.8303279; Eh
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