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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 h2o-ads-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.78964835; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -624.86742522; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -520.17420676; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-b-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -436.16564554; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -869.24587496; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1436.40591375; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -861.20262778; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1254.46609323; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1018.35570397; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2898.54172918; 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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