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Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 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_12/Co_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.93355203; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Co_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.93922710; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Cu_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.15566006; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Cu_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -612.15565609; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Cu_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -612.21031179; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Fe_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.38241037; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Fe_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.38240197; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Fe_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.40878524; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ir_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.93878772; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ir_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.94433034; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ir_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.00678775; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ni_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.65692948; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ni_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.65692123; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ni_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.67070524; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Os_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.03598425; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Os_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.23277112; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Os_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.26189162; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.32889714; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.35406767; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.35430084; eV |
Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 3654
