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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_33_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.46923905; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_32_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.39947211; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_33_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.42949225; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_32_33_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.27756069; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-32_33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.05233605; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-32_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.26637418; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-31_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.64670070; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-32_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.83772914; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-32_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.15298890; eV | ||||
1-Mar-2022 | Pt-3O-2Ce3-31_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.46471969; eV |
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Subject
- 1387 Ceria
- 1387 Configurational sampling
- 1387 DFT+U
- 1387 Polarons
- 1387 Reducible oxide
- 1387 SAC
Method
- 3665 DFT