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_B2biso_rsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4434286; Eh
thumbnail.jpeg29-Jul-2024SP_B11biso-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9856325; Eh
thumbnail.jpeg29-Jul-2024SP_B1aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-957.5915086; Eh
thumbnail.jpeg28-Aug-2024gridm062xD3LLTSP_c120_c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31+G(D,P)-
thumbnail.jpeg28-Aug-2024c60cn_kcn6_nrsBGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-6443.30448159; Eh
thumbnail.jpeg28-Aug-2024c60cn_kcn6_nrsCGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-6443.30475498; Eh
thumbnail.jpeg28-Aug-2024c60cn_kcn2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-3671.93331529; Eh
thumbnail.jpeg28-Aug-2024c60cn_kcn3_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-4364.76943974; Eh
thumbnail.jpeg28-Aug-2024c60cn_kcn4_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-5057.61972946; Eh
thumbnail.jpeg29-Jul-2024SP_A2aiso_b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.405968; Eh
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