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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132098.599898; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.305192; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-4_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132097.743432; eV
thumbnail.jpeg28-Aug-2019Split-vacancy_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132099.501487; eV
thumbnail.jpeg28-Aug-2019Pristine-001-surface_PBE0-10_pbesol+u+geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132535.167411; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-5_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132097.896936; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132098.583221; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.268363; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.333962; eV
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