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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_N_SACs/M_tr_C5N1/Ru_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.20006936; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Ni_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -657.07306356; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Au_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.09804799; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Ru_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -661.02332070; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Cd_sq_C5N4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.31916610; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Ni_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.26658212; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Zn_sq_C5N4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.50263402; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Fe_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.26841420; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Au_tr_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.10303566; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C5X0/Ru_tr_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.85716875; eV |
Results 52271-52280 of 104124 (Search time: 0.031 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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