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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/group3N/ru/0001 ru-4bN1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -510.00095463; eV | ||||
| 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -299.00889493; eV | ||||
![]() | 19-Mar-2026 | /AsMoW As01Mo03W08O39-1H-iso-29034600 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.54077720; Eh | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/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 | - | -37.41854913; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/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 | - | -37.42949701; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/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 | - | -37.41394231; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_027 disp_027 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41313507; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_026 disp_026 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41692911; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/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 | - | -37.41675673; eV | |||
| 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.51664700; 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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