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_an_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-785.743575984; Eh
thumbnail.jpeg28-Aug-2024kcn_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-692.792910478; Eh
thumbnail.jpeg29-Jul-2024SP_B8biso-goldless-isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9495841; Eh
thumbnail.jpeg29-Jul-2024SP_D2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2852627; Eh
thumbnail.jpeg28-Aug-2024gridm062xD3LLTSP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31+G(D,P)-2285.5020939; Eh
thumbnail.jpeg28-Aug-2024c60cn_radical_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-2379.09884745; Eh
thumbnail.jpeg28-Aug-2024c60hcnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-2379.73534032; Eh
thumbnail.jpeg29-Jul-2024SP_B2aiso_b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4459193; Eh
thumbnail.jpeg29-Jul-2024SP_B2a_b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4388924; Eh
thumbnail.jpeg29-Jul-2024SP_B1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-957.6008748; Eh
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