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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N5/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -649.93023159; eV | |||
![]() | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -649.92487474; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.74918859; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.88270846; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -660.78838850; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.78838059; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.06701213; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.18295374; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.10624863; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.10687561; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.35600087; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.23743489; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.23175262; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.23174706; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -662.19151522; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -662.42132501; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -662.25638548; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -662.25637573; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N2/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -662.02244027; eV | |||
![]() | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N2/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -662.93498595; eV |