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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_P_SACs/M_tr_C4P1_C5P1/Rh_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.89311499; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Pt_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.89886917; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Ru_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.34577829; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Os_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.38395986; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Cd_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.20928776; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Rh_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.61958213; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Zn_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.99544995; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ru_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.88892739; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S2/Pd_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 | - | -611.95168950; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1_C5N1/Pt_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 | - | -654.52712697; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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