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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_253/Ni_Fe_N_din6_as_c3_253 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.95503405; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Rh_Fe_N_din6_as_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.79868565; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_c_v2/Cu_Fe_N_din4_x2_c3_c_v2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -632.68480458; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.61272379; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_253/Ni_Fe_N_din6_as_c3_253 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.77856812; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Rh_Fe_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.79868510; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_c_v2/Cu_Fe_N_din4_x2_c3_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.72091890; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.61274837; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_253/Ni_Fe_N_din6_as_c3_253 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.63864240; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Pt_Fe_N_din6_as_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.88757961; eV |
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