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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/Fe_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 | - | -619.08752460; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Fe_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 | - | -618.47842504; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Co_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 | - | -618.34648704; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Cd_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 | - | -611.30799976; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Au_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 | - | -613.06443150; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Zn_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 | - | -611.68596778; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Pt_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 | - | -618.59340432; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Pd_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 | - | -616.79200519; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Zn_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 | - | -607.25169693; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Fe_sq_C4N2_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.03148538; eV |
Results 50931-50940 of 104124 (Search time: 0.029 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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