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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/Pristine cl-o-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1215.10813743; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-o-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -626.86869155; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-m-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -435.64297560; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-o-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -522.62910356; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-o-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -870.69560721; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface slab-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2836.24972739; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface slab-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1671.05516388; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface slab-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2687.32105984; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface slab-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1227.75217802; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_subsurface slab-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1637.86097815; 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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