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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/MnO4_2 MnO4_2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.35931598; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/OER/MnIO/slab_111/H2/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.63216523; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112 112 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1054.22499804; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Bulk_structues/MnBrO/Phonopy/disp_005 disp_005 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1113.66033599; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60866047; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/Br_Isurfaces/slab_010 slab_010 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1085.08718706; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_083 disp_083 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.63568997; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61124846; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26696644; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_003 disp_003 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26565518; 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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