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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/Pristine cl-o-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1186.76494013; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -946.63194650; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2123.29529382; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1587.80371803; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -426.12752721; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -403.66328595; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -403.40523323; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -394.46739658; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -345.83833647; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -237.56725463; 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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