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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-bulk_PBEsol+U_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | -175989.510181; eV | ||||
28-Aug-2019 | Localised-vacancy-2_001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - | ||||
28-Aug-2019 | Localised-vacancy-1_001-surface_PBEsol_single-point | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Single point | PBESOL | NORMCONS | - | ||||
28-Aug-2019 | Localised-vacancy-5_001-surface_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -131876.258127; eV | ||||
28-Aug-2019 | Split-vacancy-bulk_PBEsol+U_optimisation | Hegner, Franziska Simone | QuantumEspresso; 6.2 | Geometry optimization | PBESOL | NORMCONS | -175989.514274; eV |
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- 57 Photophysics
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