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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Aug-2019 | Split-vacancy_001-surface_PBEsol_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131951.188947; 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-bulk_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -176088.199720; eV | ||||
28-Aug-2019 | Localised-vacancy-2_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.642521; eV | ||||
28-Aug-2019 | Split-vacancy_001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131951.223518; eV | ||||
28-Aug-2019 | Split-vacancy-bulk_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -176088.057271; eV | ||||
28-Aug-2019 | Localised-vacancy-3_001-surface_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -131876.725060; eV | ||||
28-Aug-2019 | Localised-vacancy-bulk_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -175989.249518; eV | ||||
28-Aug-2019 | Localised-vacancy-1_001-surface_PBEsol_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | - | ||||
28-Aug-2019 | Pristine-001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - |
Results 1-10 of 36 (Search time: 0.001 seconds).