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Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 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/Ir_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 | - | -615.77740315; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ni_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.10104096; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ni_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 | - | -612.10103494; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ni_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 | - | -612.11411096; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Os_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.99601935; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Os_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 | - | -617.00963387; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Os_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 | - | -617.00630712; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pd_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.28450720; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pd_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 | - | -612.28450419; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pd_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 | - | -612.28456263; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pt_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.87123513; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pt_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 | - | -613.87173041; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Pt_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 | - | -613.86903568; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Rh_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.21480078; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Rh_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 | - | -614.21681169; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Rh_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 | - | -614.24317983; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ru_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.26719502; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ru_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 | - | -615.26716732; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Ru_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 | - | -615.29163179; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_C_din6_s_c6/Zn_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.73531893; eV |
Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 3654
