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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/Pristine slab-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -965.58563463; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine slab-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1214.32578076; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2697.37533590; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1647.94061435; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1681.31730568; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1155.53503619; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2847.30247539; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1237.20342301; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1288.20158040; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface cl-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1898.55190457; 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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