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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_C5P3/Fe_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.51042661; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Au_tr_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.38571076; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Pd_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.05762331; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Pt_tr_C4X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.53749205; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo03W08O39-2H-iso-29030413 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.55014523; Eh | |||
 | 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_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_C4P0/Pt_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.61069120; eV |
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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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