ioChem-BD Browse module - collection page
dacs Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Browse
Collection's Items (Sorted by Submit Date in Descending order): 301 to 320 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_c3_012/Cd_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.78652303; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Cd_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.78683819; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Cd_Fe_N_din6_s_c3_012 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_c3_012/Co_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.43484535; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Co_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.43485683; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Co_Fe_N_din6_s_c3_012 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_c3_012/Cu_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.09822108; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Cu_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -612.09636734; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Cu_Fe_N_din6_s_c3_012 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_c3_012/Fe_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.63171645; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Fe_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.63171063; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Fe_Fe_N_din6_s_c3_012 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_c3_012/Ir_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.65928382; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Ir_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.66066816; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Ir_Fe_N_din6_s_c3_012 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_c3_012/Ni_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.23107259; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Ni_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.23106060; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Ni_Fe_N_din6_s_c3_012 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_c3_012/Os_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.09978129; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c3_012/Os_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.09977346; eV |
Collection's Items (Sorted by Submit Date in Descending order): 301 to 320 of 3654
