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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2019Split-vacancy_001-surface_PBEsol_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131951.188947; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-176088.199721; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-176088.199720; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.642521; eV
thumbnail.jpeg28-Aug-2019Split-vacancy_001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131951.223518; eV
thumbnail.jpeg28-Aug-2019Split-vacancy-bulk_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-176088.057271; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.725060; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-bulk_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-175989.249518; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Pristine-001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-
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