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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_071 disp_071 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60755689; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_089 disp_089 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60754523; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1891.37051096; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2109.52058019; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -877.15567742; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1574.94969048; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -334.27073560; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -226.81609949; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.20989750; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -442.69800842; 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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