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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_014 disp_014 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42751331; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_013 disp_013 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42664128; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_012 disp_012 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42955788; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42957135; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42782442; eV | |||
![]() | 2-Jul-2025 | /Bulk_structure/H2O/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -14.42839328; eV | |||
| 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O22-8H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | ||||
| 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O22-6H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | ||||
| 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo05O22-7H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | ||||
| 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo06O20-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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