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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 h2o-dis-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -844.82947127; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1202.22919361; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1017.98754772; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1904.17149704; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1432.04275534; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2122.82191090; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -889.40025257; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1587.76019196; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1248.46099360; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -856.19145094; 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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