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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_S_SACs/M_tr_C4S0_C5S1/Ag_tr_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.49936116; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S1/Ag_tr_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.63941145; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Zn_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.65971608; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S1/Au_tr_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.75911093; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Au_tr_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.85340906; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Ir_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.33677168; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Zn_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.06531326; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Ir_tr_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.59174509; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Cu_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.89044971; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Pt_tr_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.65143753; 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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