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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_C4S1_C5S1_d/Os_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.34104347; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ru_sq_C4S1_C5S1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.70182851; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Cu_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.68997335; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Pt_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.79623576; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Rh_sq_C4S1_C5S1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.74366048; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ru_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.88455145; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Rh_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.15383589; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Pd_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.17941185; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Cd_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.99427787; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Co_sq_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.33841262; eV |
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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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