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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 12-Oct-2022 | pt6o0_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1160.43908509; eV | |||
![]() | 12-Oct-2022 | pt3o2_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1161.66978988; eV | |||
![]() | 12-Oct-2022 | pt6o3_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -42.95927601; eV | |||
![]() | 12-Oct-2022 | pt3o4_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -35.53803674; eV | |||
![]() | 12-Oct-2022 | pt3o3_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -29.08730148; eV | |||
![]() | 12-Oct-2022 | pt3o2_unsupported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -21.92393915; eV | |||
![]() | 12-Oct-2022 | pt6o1_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -814.59859101; eV | |||
![]() | 12-Oct-2022 | pt3o4_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -818.30117961; eV | |||
![]() | 12-Oct-2022 | pt6o6_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1219.28072561; eV | |||
![]() | 12-Oct-2022 | pt6o2_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1180.76615707; eV |
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- 60 ab initio thermodynamics
- 60 DFT
- 60 Global optimization
- 60 GOFEE
- 60 Oxidation
- 60 Pt
Method
- 60 DFT