1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Jun-2024/Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-1vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg1-Jun-2024/Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-2vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
Login required26-Aug-2024geom44_nox2_w10_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1411.7997086; Eh
Login required26-Aug-2024geom44_nox2_w10_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1411.8924363; Eh
Login required26-Aug-2024geom44_nox2_w10_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1411.37553656; Eh
Login required26-Aug-2024geom44_LLT_nox2_w5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1029.1392884; Eh
Login required26-Aug-2024geom44_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3502643; Eh
Login required26-Aug-2024geom44_nox2_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1487.7769409; Eh
Login required26-Aug-2024geom44_nox2_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1105.5792262; Eh
Login required26-Aug-2024geom44_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0209004; Eh
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