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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/aromatics2/ni/111 ni-97N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -368.77649214; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/ni/111 ni-9801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -363.60544329; eV | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-7-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 26-Nov-2025 | /sulfate_proj/Cu/100/OH/H/freq freq | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -137.05110018; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/100/OH/H/lsolvf lsolvf | Panja, Suraj | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -331.50208810; eV | |||
| 26-Nov-2025 | /sulfate_proj/Cu/100/HSO4/lsolvf lsolvf | Panja, Suraj | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -161.76255919; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/ir/111 ir-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -454.99192110; eV | |||
 | 8-Apr-2025 | /Reactivity O5__sphere75-6-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine py-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2029.13794169; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine py-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -891.17858989; 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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