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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_tr_C4P0_C5P1/Au_tr_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.16567417; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Co_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.85640214; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Rh_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.01563093; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Os_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.04008765; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Ir_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.83710531; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Rh_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.58391447; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Ni_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.14665995; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Fe_tr_C4P1_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.40953206; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Cd_tr_C4P1_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.13259573; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Rh_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.54615017; eV |
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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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