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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/IO3_/phonopy/disp_008 disp_008 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -46.28813653; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/I2/scan scan | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -48.46952501; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/I2 I2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2.67429485; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_032 disp_032 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.27043754; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26783136; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_010 disp_010 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26412900; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_029 disp_029 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.26718229; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_024 disp_024 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.27315918; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_035 disp_035 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.27048891; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Molecules/IO4_/phonopy/disp_034 disp_034 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -51.27094928; eV |
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Subject
- 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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