1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required11-Sep-2024TS(IVb-VIb)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1250.82756253; Eh
Login required11-Sep-2024TS(IIIb-Vb)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1250.82511902; Eh
thumbnail.jpeg28-Aug-2024SP_c120cn_3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg28-Aug-2024SP_c120cn_3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
Login required11-Sep-2024IIIcRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1175.62406095; Eh
Login required11-Sep-2024IVcRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1175.62599506; Eh
Login required11-Sep-2024VcRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1175.65990535; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2315-2214Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2513-2414Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg28-Aug-2024AFtskcn4attack_scan936_4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-2770.49801850; Eh
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