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_TSB3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4331877; Eh
thumbnail.jpeg20-Sep-2024U2Martí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPGEN-687.413550366; Eh
thumbnail.jpeg20-Sep-2024U1Martí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPGEN-687.413749424; Eh
thumbnail.jpeg28-Aug-2024tsc120cn_2c_kcn2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-5958.22519450; Eh
thumbnail.jpeg28-Aug-2024tsc120cn_2c_ksalt_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-5265.38629016; Eh
thumbnail.jpeg28-Aug-2024tsc120cn_2c_kcn4_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-7343.91092859; Eh
thumbnail.jpeg28-Aug-2024tsc120cn_2c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-4665.52336891; Eh
thumbnail.jpeg27-Sep-2024/CO-coverage 2-CO_BIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg28-Aug-2024SP_tskcnattack_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2978.7127163; Eh
thumbnail.jpeg28-Aug-2024SP_tsnacnattackGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2541.0647946; Eh
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