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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-bulk_PBE0-10_pbesol+u-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176283.716770; 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-2019Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176720.583867; eV
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-2019Split-vacancy-bulk_PBE0-10_pbesol+u-geo-1_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176283.716770; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.333962; 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-2019Pristine-001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132535.185629; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-
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