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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 so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1339.38908615; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1205.76672728; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -848.55369736; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -861.67975469; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1433.99872014; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1009.52378988; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -965.85874821; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1325.51998519; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1192.39664757; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -836.17673601; 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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