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Collection's Items (Sorted by Submit Date in Descending order): 41 to 60 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_C_din6_s_c6/Zn_Fe_C_din6_s_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -607.73666260; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Zn_Fe_C_din6_s_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -607.76124060; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Ag_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.64218456; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Ag_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.64217554; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Ag_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.62943005; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Au_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.17389474; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Au_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.06457434; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Au_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.04898522; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.83674001; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.83678483; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cd_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.84812144; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Co_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.71704860; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Co_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.71704650; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Co_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.69918029; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.85332130; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.85340841; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Cu_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.84049038; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.16087500; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.16085337; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.14482209; eV |
Collection's Items (Sorted by Submit Date in Descending order): 41 to 60 of 3654
