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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_7_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -708.08297499; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_7_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -708.59292314; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_6_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -709.64565163; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo06W06O40-0H-iso-20163456 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.54535732; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_²R1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -557.0769165; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_7_8 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -706.62422668; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_8_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -706.16236222; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/DFT_U/U_6 U_6 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20052.13991850; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/mag/conf5 conf5 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -20394.98334235; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/mag/conf2 conf2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -20392.37458775; 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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