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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-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.37831637; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ru/0001 ru-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -502.19225098; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ir/111 ir-8a03-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -519.57596001; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ir/111 ir-8a03-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -519.44689004; eV | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo04O13-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/zn/0001 zn-49Na-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.86225506; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -313.57038148; eV | |||
 | 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41629009; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_029 disp_029 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41494252; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuOH_2__1/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -37.41702345; eV |
Results 83831-83840 of 104124 (Search time: 0.051 seconds).
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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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