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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c1_a/Ir_P_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.35275338; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a/Ru_P_din4_x2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.69209586; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Ir_P_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.77332173; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Ir_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.32458602; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Cu_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.39859738; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Co_sq_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.18191520; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N1/Co_sq_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.86951614; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Ir_P_din4_x2_c1_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.44249412; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a_v2/Rh_P_din4_x2_c1_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.65979090; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_a/Os_P_din4_x2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.06280672; 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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