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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_N_SACs/M_sq_C5N4/Pd_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.30984337; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Pt_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.46439767; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Cu_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.12756652; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Au_sq_C5N2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.95129343; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Co_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.53897563; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Ni_sq_C5N2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.38683544; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Ag_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.77895883; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Fe_sq_C5N2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.32719510; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Os_sq_C5N2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.71083539; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_d1/Rh_sq_C5N2_d1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.12365582; 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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