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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_C5P2_d2/Co_sq_C5P2_d2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.25677002; 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 | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Cu_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.49588368; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Pd_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.64684102; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Pd_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.40223983; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Co_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.78122805; eV | |||
 | 28-Aug-2024 | tsc120cn_2c_kcn4_triplet_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) | -7343.88578305; Eh | |||
 | 6-Sep-2024 | /M06L/W W12O40-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - |
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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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