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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_007 disp_007 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.89960751; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_033 disp_033 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26459821; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -14.14088069; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IBr/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -2.72812873; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IBr/phonopy/disp_002 disp_002 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -2.72812798; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/NO2 NO2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -8.18490391; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Bulk_structues/mixed_MnBrIO/BrI_10_14 BrI_10_14 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex | Single point | DFT | - | -1101.47098731; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62566676; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_169 disp_169 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61618822; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_173 disp_173 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61188044; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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