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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/aromatics/pd/111 pd-6611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -326.03422149; eV | |||
 | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.42101153; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_013 disp_013 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41350871; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.42939549; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.40192495; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_022 disp_022 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41302672; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41380258; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_021 disp_021 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41785808; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41904813; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T75 Mo01O06-8H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
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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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