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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/Cu_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.85496511; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Rh_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.45712075; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Ir_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.90794422; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo06W05O39-0H-iso-20160360 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.33477260; Eh | |||
 | 28-Aug-2024 | SP_c120cn_2_kcn6_transfer1_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Rh_sq_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.13160192; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Rh_sq_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.38190957; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_d2/Ag_sq_C5P2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.00999459; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Ag_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.27628973; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Cu_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.66099030; 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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