1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024AFtskcn4attack_scan1561_6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-2770.49206554; Eh
Login required11-Sep-2024I´aRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.46559576; Eh
Login required11-Sep-2024SI7Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.43541293; Eh
Login required11-Sep-2024IIIaRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.43926196; Eh
Login required11-Sep-2024IIaRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.43516621; Eh
Login required11-Sep-2024IaRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.46157104; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2313-1211+1101Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Layer/r-TiO₂ r-TiO₂-1l-30vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Layer/r-TiO₂ r-TiO₂-1l-28vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg28-Aug-2024AFtskcn4attack_scan1561_12_FREQGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G(D) LANL2DZ GENECP-2770.47457369; Eh
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