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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din4_x2_c2_d/Cu_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.21715698; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e/Ir_N_din4_x2_c2_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.57984045; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_e/Au_N_din4_x2_c2_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.77411014; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_c/Cu_N_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.67083822; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Os_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.37911946; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Pt_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.13448017; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Fe_S_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.38684104; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Fe_S_din6_s_c2_01 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -588.97021910; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_b_2/Zn_N_din4_x2_c2_b_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.95575088; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_b_2/Pd_N_din4_x2_c2_b_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.53445772; 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
- 3954 Copper
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