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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jun-2025 | /Mn_proj/Molecules/NO2/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.90465137; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/NO2/phonopy/disp_017 disp_017 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.92129805; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_025 disp_025 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68396816; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_024 disp_024 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68579407; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68577473; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68280696; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_029 disp_029 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68514622; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_028 disp_028 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68434592; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68346149; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68608347; 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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