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Collection's Items (Sorted by Submit Date in Descending order): 261 to 280 of 3654
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cd_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.86890673; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Co_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.15478971; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Co_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.15477920; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Co_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.14161727; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cu_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.89935066; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cu_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.89935007; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cu_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.98744119; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Fe_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.43769346; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Fe_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.43770700; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Fe_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.42622543; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ir_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.53082480; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ir_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.53150996; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ir_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.60477662; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ni_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.81884908; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ni_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.81882330; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ni_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.82449299; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Os_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.21262492; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Os_Fe_N_din6_s_c2_15 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.77893968; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Os_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -618.28711222; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Pd_Fe_N_din6_s_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.28792072; eV |
Collection's Items (Sorted by Submit Date in Descending order): 261 to 280 of 3654
