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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -454.56055878; eV | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-5-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-5-OCHCHCOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-5-OCHCH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine py-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -285.43696979; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.38457715; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.96070057; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy 0007_002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/zn/0001 zn-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -152.48615196; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/zn/0001 zn-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -152.12498996; 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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