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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/PBE-111kp/Ovac_subsurface h2-hom-b-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1118.95067051; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-hom-b-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -758.43715130; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2-hom-b-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -907.54351768; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface py-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -443.69045419; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface py-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -446.83655790; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface py-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -470.46238756; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like py-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1524.37442679; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like py-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -356.34689925; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like py-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -275.26175728; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface py-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -823.78401700; 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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