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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2021 | ZrO2_StoichiometricSurf_PBE | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107528.860846; eV | |||
 | 16-Feb-2021 | ZrO2_VO2c_surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107083.966691; eV | |||
 | 16-Feb-2021 | ZrO2_VO4c1_surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107084.168613; eV | |||
 | 16-Feb-2021 | CO2_ZrO2-V(1) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -108137.696402; eV | |||
 | 16-Feb-2021 | ZrO2_Ca-ZrO2_double-vac_Surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -106310.032048; eV | |||
 | 16-Feb-2021 | ZrO2_Ca-doped_Surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -106754.942626; eV | |||
 | 16-Feb-2021 | CO2_ZrO2-V(2) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -108135.640593; eV | |||
 | 16-Feb-2021 | CO2__Ca-ZrO2-D(2) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107361.757724; eV | |||
 | 16-Feb-2021 | CO2__Ca-ZrO2-D(1) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107363.647133; eV | |||
 | 16-Feb-2021 | CO2_Ca-ZrO2 | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107806.732580; eV |
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