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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_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_tr_C5N1/Os_tr_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.08983844; eV | |||
| 31-Jul-2023 | /M_N_SACs/M_sq_C5N4/Au_sq_C5N4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.05028832; 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/Pd_tr_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.49685048; 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 |
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