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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/Ni_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 | - | -620.05639091; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Rh_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 | - | -621.17681430; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Fe_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 | - | -621.71443323; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Cd_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.13510379; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Ru_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 | - | -623.28788158; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Pd_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.73586409; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Os_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 | - | -623.05693961; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Ir_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.49727821; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Os_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.69318972; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P2/Ni_sq_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.91733545; 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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