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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_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - | |||
 | 28-Aug-2019 | Split-vacancy_001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131877.672118; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -175989.510181; eV | |||
 | 28-Aug-2019 | Split-vacancy-bulk_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -175989.694581; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -176088.199721; eV | |||
 | 28-Aug-2019 | Localised-vacancy-3_001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131876.725059; eV | |||
 | 28-Aug-2019 | Localised-vacancy-4_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.947593; eV | |||
 | 28-Aug-2019 | Localised-vacancy-1_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.631261; eV | |||
 | 28-Aug-2019 | Pristine-001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -132311.941911; eV | |||
 | 28-Aug-2019 | Localised-vacancy-bulk_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -176088.199720; eV |
Results 1-10 of 36 (Search time: 0.001 seconds).