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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_d2/Co_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.69545646; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Co_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.32731543; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d1/Zn_sq_C5S2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.27420767; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Au_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.43162105; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Cd_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.08608143; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Au_sq_C5S2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.78857311; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d2/Ag_sq_C5S2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.70218774; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S2/Au_tr_C4S1_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.67381128; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S2/Ir_tr_C4S1_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.90116443; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Os_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 | - | -640.53844218; eV |
Results 50861-50870 of 104124 (Search time: 0.031 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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