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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/pourbaix_diagram/H2WO4 H2WO4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9825.33905725; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/rh/111 rh-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -412.15926145; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_005 disp_005 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77010.73612810; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_007 disp_007 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.60672496; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77010.07180445; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77008.91549914; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.83603757; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.83911929; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.83950787; eV | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/H2WO4/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -77009.83579355; 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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