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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 slab-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -438.46842927; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine slab-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -415.35515683; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -876.33031963; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -980.05045948; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1449.65315414; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1024.08122890; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1341.21669562; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1208.18353882; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -850.45354927; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -426.90012583; 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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