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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Oct-2022 | pt6o10_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1255.64299563; eV | ||||
12-Oct-2022 | pt6o9_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -78.28550556; eV | ||||
12-Oct-2022 | pt6o8_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -73.94860939; eV | ||||
12-Oct-2022 | pt6o5_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -57.59611744; 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 | 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 | 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 | pt6o3_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -828.28859157; 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 | pt3o0_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -792.90143509; eV |
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- 60 ab initio thermodynamics
- 60 CeO2
- 60 ceria
- 60 DFT
- 60 Global optimization
- 60 Pt
Program name
- 60 vasp
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- 60 DFT