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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_din6_as_c1_2/Ru_N_din6_as_c1_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.47850915; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_2/Rh_N_din6_as_c1_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.48685185; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_3/Pt_N_din6_as_c1_3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.77704828; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_2/Ni_N_din6_as_c1_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.90050674; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_3/Pd_N_din6_as_c1_3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.68957613; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_3/Fe_N_din6_as_c1_3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.87468789; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c5/Ir_S_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.24583826; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_1/Ir_N_din6_as_c1_1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.71293741; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_2/Au_N_din6_as_c1_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.15562239; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c5_b_2/Zn_N_din4_x2_c5_b_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.47258324; eV |
Results 38271-38280 of 104593 (Search time: 0.029 seconds).
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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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