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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Os_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.94695621; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Cu_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.43700242; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Zn_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.76541899; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Pt_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.27941718; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Pd_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.74513013; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Co_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.80931963; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Ag_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.37854905; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Pt_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.25100658; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Zn_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.52860188; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Rh_sq_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.24497598; 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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