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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-solvent FFH-FFH-Ag(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -338.12287256; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-solvent FA-Ag(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -339.71677055; eV | |||
| 20-Jul-2026 | /Slabs Ag(111)-solvent-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -186.67226339; eV | |||
| 20-Jul-2026 | /Slabs Ag-1S-solvent-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -191.78012132; eV | |||
| 20-Jul-2026 | /Slabs Ag-1S-solvent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -191.03608160; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S-solvent-V FFH-FFH-Ag-3S(111)-solv-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -354.22711096; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S-solvent-V FA-Ag-3S(111)-solv-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -355.40522071; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S-solvent FFH-FFH-Ag-4S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -358.17135307; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-4S-solvent FFH-FFH-Ag-4S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -358.84997570; eV | |||
| 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S-solvent FA-Ag-4S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -359.32224916; 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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