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DOI: 10.19061/iochem-bd-1-397
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Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 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_c5/Rh_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.44249850; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Rh_Fe_N_din6_s_c5 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.44604442; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Ru_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.62039461; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Ru_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.62031873; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Ru_Fe_N_din6_s_c5 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.63209880; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Zn_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.77939613; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Zn_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.77991623; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Zn_Fe_N_din6_s_c5 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.80442485; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Au_Fe_C_din4_x2_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.73973792; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Au_Fe_C_din4_x2_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.74042161; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Au_Fe_C_din4_x2_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.74821374; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cd_Fe_C_din4_x2_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.19937283; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cd_Fe_C_din4_x2_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -627.20096109; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cd_Fe_C_din4_x2_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -627.21117920; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Co_Fe_C_din4_x2_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.24671708; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Co_Fe_C_din4_x2_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.24670148; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Co_Fe_C_din4_x2_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.25534919; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cu_Fe_C_din4_x2_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.95000179; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cu_Fe_C_din4_x2_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.95001067; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_C_din4_x2_c6/Cu_Fe_C_din4_x2_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -631.96532149; eV |
Collection's Items (Sorted by Submit Date in Descending order): 581 to 600 of 3654
