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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 na-m-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1199.30877221; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-m-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -610.18754220; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2055.43255174; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3045.84695546; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1540.72221422; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1273.98538990; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2883.89564685; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1890.83202059; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1232.77595101; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface na-o-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2839.77174881; 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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