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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_s/Pd_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.51501121; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Os_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.52445377; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Ru_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.07497152; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Rh_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.27494773; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Rh_sq_C4S1_C5S1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.67993714; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Au_sq_C4N1_C5N1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.29022361; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Fe_sq_C4N1_C5N1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.92682808; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_s/Cd_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.69565946; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Rh_sq_C4S2_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.07648578; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Rh_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 | - | -628.15336336; 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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