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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Aug-2019 | Localised-vacancy-1_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | - | ||||
28-Aug-2019 | Localised-vacancy-2_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132098.599898; eV | ||||
28-Aug-2019 | Localised-vacancy-3_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132098.305192; eV | ||||
28-Aug-2019 | Localised-vacancy-4_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132097.743432; eV | ||||
28-Aug-2019 | Split-vacancy_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132099.501487; eV | ||||
28-Aug-2019 | Pristine-001-surface_PBE0-10_pbesol+u+geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132535.167411; eV | ||||
28-Aug-2019 | Localised-vacancy-5_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132097.896936; eV | ||||
28-Aug-2019 | Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132098.583221; eV | ||||
28-Aug-2019 | Localised-vacancy-3_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132098.268363; eV | ||||
28-Aug-2019 | Localised-vacancy-1_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132098.333962; eV |
Results 11-20 of 21 (Search time: 0.001 seconds).