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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_C4P2_C5P1/Pd_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.92663993; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Os_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.64361547; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Fe_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.51477712; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Fe_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.23422662; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Au_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.89096295; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Pt_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.57906102; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Pd_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.96097066; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Ru_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.05619969; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Co_sq_C4P2_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.11378642; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P2/Pt_sq_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.43908030; 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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