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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-a-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -854.83017401; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-dis-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -893.84108846; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2129.98205699; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1750.36851634; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface na-o-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1307.10281707; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface nh3-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1198.42949455; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-b-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2895.96294595; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1648.37164813; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2716.57552974; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like slab-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1111.27869404; eV |
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- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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