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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 h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2128.97771157; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -895.83231214; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1593.98997417; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1437.17815668; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -350.72523815; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -421.53672506; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -444.77195214; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -243.59766381; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1909.42901337; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2126.72083526; 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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