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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -376.12955081; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -380.76290011; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -373.03944262; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface slab-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -284.37276554; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1544.67045449; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1951.84325064; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1117.38504800; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1160.09585221; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -909.33788754; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-het-a-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -757.75229681; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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