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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_sq_C5P3/Au_sq_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.15405790; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Zn_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.62473204; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P3/Ag_sq_C5P3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.06041979; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Ru_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.03579961; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Rh_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.53164314; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Ru_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.44191161; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Zn_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.38093247; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Pt_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.50909095; eV | |||
 | 6-Sep-2024 | /BP86/W W04O13-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Pt/111 S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
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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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