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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Aug-2019 | Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176720.583867; eV | ||||
28-Aug-2019 | Split-vacancy_001-surface_PBE0-10_pbesol+u-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132099.520845; eV | ||||
28-Aug-2019 | Localised-vacancy-bulk_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.680189; eV | ||||
28-Aug-2019 | Split-vacancy-bulk_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.553079; eV | ||||
28-Aug-2019 | Localised-vacancy-5_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132097.805995; eV | ||||
28-Aug-2019 | Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol+u-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176720.545692; eV | ||||
28-Aug-2019 | Split-vacancy-bulk_PBE0-10_pbesol+u-geo-1_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.716770; eV | ||||
28-Aug-2019 | Localised-vacancy-bulk_PBE0-10_pbesol+u-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.716770; eV | ||||
28-Aug-2019 | Split-vacancy-bulk_PBE0-10_pbesol+u-geo-2_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -176283.726186; eV | ||||
28-Aug-2019 | Pristine-001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132535.185629; eV |
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