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(111)-DOSDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--128.44571311; eV
thumbnail.jpeg13-Apr-2023/DOS Cu(533)-DOSDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--224.82693907; eV
thumbnail.jpeg13-Apr-2023/DOS Cu(100)-DOSDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91437528; eV
thumbnail.jpeg29-Jan-2024V_Int0_LB_NGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024V_TS1_LB_NGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg29-Jan-2024V_TS_NdisplGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg28-Apr-202341_TS45_A_OEther_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-31G(D,P) SDD GEN-3387.90444718; Eh
thumbnail.jpeg7-Mar-2024SP_A19bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) LANL2DZ GENECP-516.9250168; Eh
thumbnail.jpeg7-Mar-2024SP_A18García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) LANL2DZ GENECP-516.5147901; Eh
thumbnail.jpeg28-Apr-202342_CO2Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-188.575589317; Eh
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