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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_pristine-like h2-hom-b-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -923.59511927; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -772.89357879; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1323.77636142; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-hom-b-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1213.96643640; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -809.65241738; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1947.03656003; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1453.16271479; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -287.06792531; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface na-m-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -206.22285835; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -780.78933028; 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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