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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 nh3-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1694.95861491; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1217.43117216; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-dis-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1164.88836570; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1246.56972705; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-dis-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2854.06176655; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-dis-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1905.07874511; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1292.05134857; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2297.16505399; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -580.96021552; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -638.72306360; 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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