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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/r2SCAN-111kp/Ovac_surface cl-m-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -617.79655730; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface na-m-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -620.28013155; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface na-m-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -424.19006228; eV | |||
 | 2-Feb-2026 | /Interfaces/CeO₂-M/CeO₂-Pt CeO₂-Pt-0vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2061.14874588; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2889.42359672; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3053.37586745; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1546.38595370; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine co-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -878.87100349; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine co-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -423.71651735; 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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