1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2023/DOS Cu(711)-DOSDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--169.00933387; eV
thumbnail.jpeg13-Apr-2023/DOS Cu(310)-DOSDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--98.05606631; eV
thumbnail.jpeg6-Sep-2024/BP86/W W06O20-2HBuils, JordiADF; 2019Single pointBP86TZP-
thumbnail.jpeg6-Sep-2024/BP86/W W06O22-0HBuils, JordiADF; 2019Single pointBP86TZP-
thumbnail.jpeg18-Jun-2024/Transition_states/Ir/111 2413-2311Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer MethodDFT--
thumbnail.jpeg7-Mar-2024SP_A19García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) LANL2DZ GENECP-516.9239803; Eh
thumbnail.jpeg28-Apr-202343_MeOCO2Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-303.817307300; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Au/110 C4H9NO_5Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--306.27368704; eV
thumbnail.jpeg25-Jun-2024/Intermediates/Pt/111 CH3O_4Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--308.95535793; eV
thumbnail.jpeg29-Jan-2024V_Int4_OHGaray Ruiz, DiegoADF; 2016Single pointPBETZ2P-
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