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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/Pristine slab-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2061.79873626; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3055.34034592; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1547.28652843; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1282.62972103; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2287.28190220; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -625.33404849; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine slab-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -428.91435489; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -533.24657464; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -636.57019885; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2720.54078641; 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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