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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_2_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -725.02812261; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/mag_conv/config_5 config_5 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -733.39161873; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/mag_conv/config_6 config_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -732.99294238; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/mag_conv/config_4 config_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -733.33754598; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/mag_conv/config_3 config_3 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -732.94545940; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/scf scf | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -733.53411916; eV | |||
 | 14-Nov-2025 | PTc(III)2W10O40_openshell | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Frequencies | PBE | - | -477.789869; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ru/0001 ru-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -496.35436222; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.24783739; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-49N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.40893896; 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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