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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O II_OS2Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--872.76976970; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O II_OS0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--871.98256134; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIa_OS2Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.00291669; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIa_OS0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.03085169; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-CODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--872.18538953; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IVDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--862.52821854; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIbDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.61411905; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(32,34)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.15884006; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-CO2-vacDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--873.50646831; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/H2-conversion (Pt-H)4O-HDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--864.95081422; eV
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