Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-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 | 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 | 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 | 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 | 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-1_001-surface_PBE0-10_pbesol+u-geo_single-poin | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | -132098.333962; 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 | Pristine-001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE0 | NORMCONS | -132535.185629; eV | |||
 | 28-Aug-2019 | Localised-vacancy-1_001-surface_PBE0-10_pbesol-geo_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBE0 | NORMCONS | - |
Results 1-10 of 21 (Search time: 0.001 seconds).