Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

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This dataset derived results are published in:

Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

DOI: 10.1021/acs.jpclett.8b00536

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/HSE06_vacancy_calculations vac-Ot_2xMo(V)_3x3-HSE06Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---1503.57168640; eV
thumbnail.jpeg/HSE06_vacancy_calculations vac-Ot_Mo(IV)_2x2-HSE06Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle point---662.55991015; eV
thumbnail.jpeg/HSE06_vacancy_calculations vac-Ot_2xMo(V)_2x2-HSE06Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle point---662.69216089; eV
thumbnail.jpeg/HSE06_vacancy_calculations vac-Ot_Mo(IV)_3x3-HSE06Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---1503.21789615; eV
thumbnail.jpeg/HSE06_vacancy_calculations clean-surface_2x2-HSE06Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle point---672.79257435; eV
thumbnail.jpeg/HSE06_vacancy_calculations clean-surface_3x3-HSE06Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---1513.37345028; eV
thumbnail.jpegclean-surface_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---722.49730642; eV
thumbnail.jpegclean-surface_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---722.49658703; eV
thumbnail.jpegVac-Ot_2xMo(V)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.95355319; eV
thumbnail.jpegClean-surface-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1080.95155601; eV
thumbnail.jpegclean-surface_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---481.65963128; eV
thumbnail.jpegvac-Ot_Mo(IV)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.94702637; eV
thumbnail.jpegvac-Ot_2xMo(V)_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.10642456; eV
thumbnail.jpegclen-surface_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1083.65661917; eV
thumbnail.jpegvac-Ot_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---473.99689699; eV
thumbnail.jpegvac-O3c_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---472.10047402; eV
thumbnail.jpegvac-Ot_Mo(IV)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---473.86434179; eV
thumbnail.jpegvac-Ot_Mo(IV)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.70217391; eV
thumbnail.jpegvac-Ot_2xMo(V)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.88948272; eV
thumbnail.jpegvac-O3c_2xMo(V)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1074.17185800; eV
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