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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 cl-m-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3052.93467218; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like cl-m-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2284.96079224; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like cl-m-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1545.21337223; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface so2-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1664.23684734; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface so2-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2713.99819059; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface so2-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1224.31398272; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface so2-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -879.86345792; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1245.27043884; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2853.21169234; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1689.48678397; 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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