1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024kcn_9_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-6235.53605034; Eh
thumbnail.jpeg28-Aug-2024kcn_6_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-4157.00068864; Eh
thumbnail.jpeg29-Jul-2024SP_B7bisoAcOHGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1345.9948686; Eh
thumbnail.jpeg29-Jul-2024SP_B7bisoOAcGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1345.5468033; Eh
thumbnail.jpeg29-Jul-2024SP_B7bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.8016461; Eh
thumbnail.jpeg29-Jul-2024SP_B6bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.3546667; Eh
thumbnail.jpeg29-Jul-2024SP_B5bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.8241633; Eh
thumbnail.jpeg28-Aug-2024c60cn_freeanionGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2379.25106701; Eh
thumbnail.jpeg28-Aug-2024c60cn_nasaltGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2541.51007038; Eh
thumbnail.jpeg28-Aug-2024c60cn_radicalGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-2379.10121978; Eh
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