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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_C4N2_C5N1/Fe_sq_C4N2_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.73769409; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N1/Au_sq_C4N2_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.79533524; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Ni_sq_C4N2_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.21621056; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N1/Rh_sq_C4N2_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.13318885; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Rh_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 | - | -628.01146621; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Ni_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 | - | -626.02105668; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Zn_sq_C4N2_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.24461122; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N2/Pd_sq_C4N2_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.54309659; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Ir_tr_C4N1_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -657.22903613; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Ni_tr_C4N1_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.49389181; eV |
Results 50941-50950 of 104124 (Search time: 0.03 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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