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Collection's Items (Sorted by Submit Date in Descending order): 241 to 260 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/Pt_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 | - | -613.71701876; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Pt_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 | - | -613.71701891; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Pt_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 | - | -613.73789443; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Rh_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 | - | -615.04699055; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Rh_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 | - | -615.04702773; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Rh_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 | - | -615.04348804; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ru_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 | - | -616.11453127; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ru_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 | - | -616.11452665; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ru_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 | - | -616.13693656; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Zn_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 | - | -610.30355920; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Zn_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 | - | -610.37115760; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Zn_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 | - | -610.41289765; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ag_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 | - | -609.87688152; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ag_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 | - | -609.87687958; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Ag_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 | - | -609.95597563; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Au_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 | - | -610.55104805; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Au_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 | - | -610.55105232; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Au_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 | - | - | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cd_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 | - | -608.88981410; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_15/Cd_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 | - | -608.88981713; eV |
Collection's Items (Sorted by Submit Date in Descending order): 241 to 260 of 3654
