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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | pt3o5_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -823.64679101; eV | ||||
12-Oct-2022 | pt6o9_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1247.98816354; eV | ||||
12-Oct-2022 | pt6o8_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1238.00466770; 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 | pt3o6_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1197.52771626; eV | ||||
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 | pt3o3_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1170.41909863; eV | ||||
12-Oct-2022 | pt6o7_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -68.69325179; eV |
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- 170 ceria
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- 110 CO
- 110 electron transfer
- 110 electronic metal-support interact...
- 110 H2O
- 110 metal-support interactions
- 110 nanostructured catalysts
- 110 polarons
- 110 reducible oxides
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