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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-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -893.40654033; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1591.41139943; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-ads-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -350.87266960; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3059.68728173; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2069.84210510; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1287.36353742; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1555.04550752; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-dis-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1010.78114390; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-dis-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -838.57299760; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-dis-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -965.70070421; 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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