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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_N_SACs/M_sq_C5N2_d2/Fe_sq_C5N2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.32717792; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Cu_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 | - | -614.42735600; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Cd_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 | - | -610.63863235; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Pt_sq_C4S1_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.13240076; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Ni_sq_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.60733806; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Rh_sq_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.33699143; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ag_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 | - | -611.80935274; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Os_sq_C4S1_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.88341209; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Fe_sq_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.81291326; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Ag_sq_C4S2_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.22529199; 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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