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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/Mo Mo01O04-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Pd_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 | - | -626.30349239; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Co_tr_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.71243797; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N2/Ru_sq_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.24219238; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N1/Au_sq_C4N0_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.26050427; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Rh_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.92510141; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5N2/Co_tr_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.32569299; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C4N1_C5N0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.83671837; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_s/Zn_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 | - | -621.39726660; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N2/Fe_sq_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.85826744; 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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