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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/HSE-13-111kp/Ovac_subsurface py-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -412.24930448; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface py-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -304.44519114; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1016.97070264; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -973.05966322; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -422.23619197; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -453.17351061; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -429.43764043; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -431.11628393; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface h2o-ads-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1960.62951850; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface na-m-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -957.83043641; 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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