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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_subsurface cl-m-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -511.65564618; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -621.14233078; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -423.59261890; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2884.42619153; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2692.77430064; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1232.74998031; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1643.36101487; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2841.04612067; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1151.81815954; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface cl-o-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1676.74734453; 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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