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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 nh3-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -970.51316397; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1436.79776154; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1013.82153607; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -841.24476676; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1197.33746172; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1328.43383883; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -416.16039173; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -425.40253233; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface nh3-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -447.91338887; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface py-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1969.13589065; 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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