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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-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -861.66860418; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -965.95974687; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1009.52593439; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1325.70622313; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1019.93428939; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -836.15172696; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1192.46050565; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -965.46118395; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1010.85492034; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -838.06644384; 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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