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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 so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1330.94749888; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1908.79355700; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2126.29533191; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1436.40591375; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -893.40654033; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1591.41139943; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1254.46609323; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1018.35570397; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -350.87266960; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface-pristine-like h2o-ads-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -244.08915253; 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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