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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_subsurface so2-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1256.88250406; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface so2-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -864.18532856; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface so2-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1020.84191065; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface so2-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1434.93741371; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1326.59924188; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface so2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1194.94867480; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2-het-b-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1008.03832473; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2-het-b-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1421.13309121; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2-het-b-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -999.24906118; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2-het-b-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -956.32087369; 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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