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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/Ovac_surface so2-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1439.23885287; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-b-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1907.09691495; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-b-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1689.35597386; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1295.65072984; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1330.94749888; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface so2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1197.38940787; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -963.76664085; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1009.47042403; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -443.26370073; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -411.37972472; 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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