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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_tr_C4N1_C5N1/Ni_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.22851692; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Fe_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.34392861; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Os_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.18325149; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Pt_tr_C4N1_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.89616394; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Zn_tr_C4N1_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.76083037; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Ru_tr_C4N1_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.62531501; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Ru_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.55324084; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N0/Ir_tr_C4N1_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.33591636; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N0/Pt_tr_C4N1_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.65332184; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N0/Zn_tr_C4N1_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.27194433; 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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