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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Oct-2022 | pt3o5_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1189.39614889; eV | ||||
12-Oct-2022 | pt3o1_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1151.16584251; eV | ||||
12-Oct-2022 | pt3o6_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -45.41246645; eV | ||||
12-Oct-2022 | pt6o8_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -857.66286359; eV | ||||
12-Oct-2022 | pt6o9_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -865.01158242; eV | ||||
12-Oct-2022 | pt6o2_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -821.85466549; eV | ||||
12-Oct-2022 | pt3o6_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -828.76878722; eV | ||||
12-Oct-2022 | pt6o4_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1200.83745796; eV | ||||
12-Oct-2022 | pt6o1_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1170.37757819; eV | ||||
12-Oct-2022 | pt3o4_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1179.97716640; eV |
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- 60 ab initio thermodynamics
- 60 CeO2
- 60 ceria
- 60 DFT
- 60 Global optimization
- 60 Oxidation
- 60 Pt
- 60 PtOx