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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/cd/0001 cd-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -116.13174480; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/cd/0001 cd-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -115.86089923; eV | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_019 disp_019 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24127545; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_030 disp_030 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24047248; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24077255; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24015496; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24048502; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_016 disp_016 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.23912679; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-25_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.02887165; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/pd/111 pd-49_8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -333.46214504; 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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