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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_044 disp_044 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60594687; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Cd_sq_C4P2_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.07538588; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Au_sq_C4P2_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.05424721; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P2/Cu_tr_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.83337047; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Rh_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.01024986; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Rh_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.27577324; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Cd_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.13408576; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Os_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.93193663; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Pd_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.56864628; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Ru_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.90044760; 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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