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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Split-vacancy_001-surface_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131877.672118; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-175989.510181; eV
thumbnail.jpeg28-Aug-2019Split-vacancy-bulk_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-175989.694581; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-176088.199721; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131876.725059; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-4_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.947593; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.631261; eV
thumbnail.jpeg28-Aug-2019Pristine-001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-132311.941911; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-176088.199720; eV
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