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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_b/Zn_N_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.68650859; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_b/Rh_N_din4_x2_c2_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.78623334; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c2_01/Au_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 | - | -584.21233718; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c1/Pt_S_din6_s_c1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -583.31250693; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_a_2/Cd_N_din4_x2_c2_a_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.14277422; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_a_2/Pd_N_din4_x2_c2_a_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.34046472; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_a/Zn_N_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.08695088; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c1/Au_S_din6_s_c1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -579.32116386; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c1/Fe_S_din6_s_c1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -584.29311726; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c1/Au_S_din6_s_c1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -579.68250955; eV |
Results 21271-21280 of 101953 (Search time: 0.014 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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