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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_C5P2/Au_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.70897806; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Co_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.70543799; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Ag_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.60538904; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Ag_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.96838284; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Pt_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.71776466; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Zn_tr_C4X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.55199983; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_d2/Cu_sq_C5P2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.44614486; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_d2/Co_sq_C5P2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.25677002; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_s1/Ag_sq_C5P2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.55086387; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_d2/Os_sq_C5P2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.28342851; 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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