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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 nh3-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -442.10705531; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like na-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2692.63139883; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like na-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1642.69622880; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like na-m-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -854.96158596; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like na-m-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -610.89995717; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like na-m-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1199.66571819; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2957.86606972; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1615.30771633; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1306.23688114; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface py-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1226.04386895; 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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