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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_din6_as_c1_3/Cd_S_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 | - | -595.03306808; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_3/Ir_S_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 | - | -600.68625758; eV | |||
| 14-Feb-2023 | /P_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.57751671; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_3216/Co_N_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.07190701; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_3216/Fe_N_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.82076990; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_3216/Zn_N_din6_as_c4_3216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.09948797; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_2456/Fe_N_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.72784736; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_2456/Pd_N_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.64156355; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_3216/Pt_N_din6_as_c4_3216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.19090957; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_2456/Au_N_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.99794809; eV |
Results 42461-42470 of 103542 (Search time: 0.024 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
- 3932 Copper
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