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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Ru_sq_C5S2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.56013643; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Rh_sq_C5S2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.48052657; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Ru_sq_C5S2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.98322007; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Rh_sq_C5S2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.74142887; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Pt_sq_C5S2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.86799286; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Fe_sq_C5S2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.79935401; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Ni_sq_C5S2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.71002310; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Cu_sq_C5S2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.01182772; eV | |||
 | 17-Feb-2023 | /M_P_din4_x2_c0/Co_P_din4_x2_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.56486923; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Cu_P_din4_x2_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.08087317; eV |
Results 28541-28550 of 101953 (Search time: 0.018 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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