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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface so2-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -222.85666003; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1261.76162546; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1919.27963449; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1447.18197607; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -905.37540689; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1603.34284241; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -460.14879809; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -360.63428335; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine nh3-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -437.86339223; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -252.65592920; 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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