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-9vacMorales-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-8vacMorales-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-7vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
Login required19-Mar-2026/AsMoW As01Mo06W06O40-1H-iso-239664300Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-16.48646874; Eh
Login required26-Aug-2024geom44_aa_A_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6869.7964802; Eh
Login required26-Aug-2024geom44_ae_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6741.59192821; Eh
Login required26-Aug-2024geom44_ae_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6745.2975454; Eh
Login required26-Aug-2024geom44_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1270669; Eh
Login required26-Aug-2024geom44_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.423708; Eh
Login required26-Aug-2024geom43_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-687.9051465; Eh
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