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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_C4P0/Cu_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.84603087; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Fe_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.75065270; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Pd_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.58869366; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Pt_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.97456928; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Ag_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.90841925; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Fe_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.59181264; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cu_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.97936893; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ni_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.84967418; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cd_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.88181598; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Rh_tr_C4P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.00387148; eV |
Results 51141-51150 of 104124 (Search time: 0.029 seconds).
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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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