Browsing by Author Daelman, Nathan

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg23-Jul-2018/Reaction_Paths/H2-conversion (Pt-H2)4ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--862.93621394; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/H2-conversion (Pt-H2O)-3ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexSingle pointDFT--864.19075698; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(28,29)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.94145637; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(29,31)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.92807448; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,32)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.67949672; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.84670575; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(32,33)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.06040163; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(34,35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.54063469; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(35,36)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.54063469; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(28)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.13089733; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(29)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13362929; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(31)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.05794417; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(32)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--857.05643614; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(33)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(34)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt+2O_(35)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.99315560; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-2O Pt02ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--856.91086238; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,31)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--855.87805172; eV
thumbnail.jpeg23-Jul-2018/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,33)Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--856.25761323; eV