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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_s/Ir_sq_C4S1_C5S1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.75096173; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S0/Zn_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 | - | -612.68457656; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Ag_sq_C4N1_C5N1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.72423924; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Cu_sq_C4N2_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.53366590; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Zn_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.00945328; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Os_sq_C4N2_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.04453185; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Ni_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.44146532; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Ru_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.95577901; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Pt_sq_C4N2_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.71809829; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Pd_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.82089071; eV |
Results 51681-51690 of 104124 (Search time: 0.033 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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