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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Dec-2016/CeEr CeErGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.58336157; Eh
thumbnail.jpeg4-Jan-2022CeErCeGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg4-Jan-2022CeErErGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg12-Dec-2016/CeGd CeGdGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-28.00796380; Eh
thumbnail.jpeg4-Jan-2022CeHoCeGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg4-Jan-2022CeHoHoGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg12-Dec-2016/CeLa CeLaGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.68150899; Eh
thumbnail.jpeg4-Jan-2022CeLuCeGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg4-Jan-2022CeLuLuGaray Ruiz, DiegoADF; 2019Geometry optimizationBP86TZP; DZP-
thumbnail.jpeg16-Apr-2019CeO2_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1174.79059324; eV
thumbnail.jpeg24-Aug-2020ceo2_111_pristineGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--289.24834594; eV
thumbnail.jpeg4-Jun-2019CeO2_2OHRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--301.23686268; eV
thumbnail.jpeg4-Jun-2019CeO2_clean-surfaceRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--291.85831685; eV
thumbnail.jpeg4-Jun-2019CeO2_OH-HCeRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--298.00257828; eV
thumbnail.jpeg29-May-2020CeO2_SurfaceRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--660.77726863; eV
thumbnail.jpeg17-Apr-2019/CeO2_surfaces CeO2_100_4x4Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1537.87326345; eV
thumbnail.jpeg17-Apr-2019/CeO2_surfaces CeO2_110_2x3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--726.70294359; eV
thumbnail.jpeg17-Apr-2019/CeO2_surfaces CeO2_110_3x3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1090.05526455; eV
thumbnail.jpeg17-Apr-2019/CeO2_surfaces CeO2_110_3x4Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1453.41194058; eV
thumbnail.jpeg17-Apr-2019/CeO2_surfaces CeO2_111_4x4Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1174.79059324; eV