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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c2_f/Cu_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.39911446; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_02/Pt_Fe_N_din6_s_c2_02 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.60879702; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Au_S_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.73272727; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Co_S_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 | - | -607.03187339; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Pt_S_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 | - | -606.17595440; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_d/Fe_S_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.64890314; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Fe_S_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 | - | -607.89417751; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_c/Rh_S_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 | - | -608.92418554; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Zn_S_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 | - | -600.29672626; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e/Ni_S_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 | - | -605.76366174; eV |
Results 25831-25840 of 100136 (Search time: 0.017 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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