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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 na-o-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -919.30189191; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ip-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1435.77646516; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface na-o-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -848.08415777; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-dis-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.38719468; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface co2-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -394.92130708; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine so2-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1566.14449186; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like cl-m-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2115.99116182; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-hom-b-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -814.14720191; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface py-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1385.35885132; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -423.59261890; eV |
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Subject
- 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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