1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024SP_c60cn_kcn9_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-8521.5442532; Eh
thumbnail.jpeg28-Aug-2024SP_c60cn_kcn6_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-6442.9899387; Eh
thumbnail.jpeg28-Aug-2024SP_c60_radicalanion_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUM062X6-311+G(D,P)-2286.0385937; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM14b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1176.2519627; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM11_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1284.5921754; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM14_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1176.2464985; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1284.5891549; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM14García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1176.2427567; Eh
thumbnail.jpeg28-Aug-2024nacndmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-752.296074407; Eh
thumbnail.jpeg28-Aug-2024nadmf6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1653.51761255; Eh
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