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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 h2o-dis-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -917.75820450; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-dis-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1328.10490614; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -765.67644615; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface h2o-ads-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -386.57672304; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface so2-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -303.17630023; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface so2-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -220.00963207; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1169.77147518; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1126.92175671; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-dis-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1466.72962564; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface h2o-ads-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -911.42417108; 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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