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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_C4S2_C5S2/Cd_sq_C4S2_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.20118084; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S1/Zn_tr_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.07416847; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S1/Zn_tr_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.18666467; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Au_sq_C5N4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.05028832; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Ir_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.23962952; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Ir_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.53370221; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Cu_tr_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.50637531; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Ag_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.66604143; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N1/Zn_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.99015968; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Os_tr_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -661.02330356; eV |
Results 51581-51590 of 104124 (Search time: 0.035 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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