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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Oct-2023 | pt8_ceo2,_4f_valence,_0_te | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -700.92563994; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_566 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.87110623; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_466 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.47080742; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_456 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.86664850; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_366 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.71887958; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_356 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.86982775; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_346 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.58732054; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_345 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.83718916; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_336 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.73891498; eV | ||||
23-Oct-2023 | 4f_core,_3_te,_label_335 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -698.80626363; eV |
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Subject
- 110 CeO2
- 110 ceria
- 110 DFT
- 110 electronic metal-support interact...
- 110 H2O
- 110 nanostructured catalysts
- 110 polarons
- 110 Pt
- 110 reducible oxides
Method
- 110 DFT