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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-Jun-2025 | o2_gas | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -9.85580058; eV | ||||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_019 disp_019 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28882116; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_030 disp_030 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28840265; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_027 disp_027 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28736607; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_025 disp_025 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28867573; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28888440; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_016 disp_016 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28730278; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28884670; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_026 disp_026 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28868437; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO3_/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28714223; eV |
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Subject
- 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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