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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_s_c4_0123/Co_P_din6_s_c4_0123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.12234127; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0134/Ir_P_din6_s_c4_0134 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.72838295; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0134/Ir_P_din6_s_c4_0134 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.07504754; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0134/Os_P_din6_s_c4_0134 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.85643647; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0124/Zn_P_din6_s_c4_0124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.65227207; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0134/Fe_P_din6_s_c4_0134 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.65240827; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0123/Au_P_din6_s_c4_0123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -594.36139589; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0123/Fe_P_din6_s_c4_0123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.14528712; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0123/Pd_P_din6_s_c4_0123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.11169927; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0124/Ni_P_din6_s_c4_0124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.18158076; eV |
Results 44121-44130 of 103542 (Search time: 0.026 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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