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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/HSE-13-111kp/Ovac_surface-pristine-like co2-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -455.38907323; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -431.32442933; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_082 disp_082 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60857915; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1918.03021149; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1446.89205610; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1264.16558591; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1443.04578728; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1026.82646386; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -869.94810606; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like co2-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -846.14157490; 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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