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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 h2o-ads-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1431.15316722; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ads-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1017.38721401; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ads-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1191.49140167; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1322.79928889; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1007.65172434; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -835.69270120; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1017.50353308; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1431.31559593; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -964.23163856; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -860.84384359; 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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