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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_013 disp_013 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.91296494; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68679011; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68662760; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68598750; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68565660; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68623057; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68437668; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_013 disp_013 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68435203; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_022 disp_022 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68298952; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/BrO3−/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -336.68092026; 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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