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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-pristine-like so2-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1698.23456850; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like so2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1303.27296523; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1913.44241153; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like so2-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1222.23136710; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like so2-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2076.98792299; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like so2-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3068.29635234; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface co-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2706.35772305; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface co-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1213.71434273; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface co-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -868.92188886; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Mn_term/MO/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1024.28389446; 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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