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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-49N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.74362318; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo06W03O34-2H-iso-122430 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.29684551; Eh | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_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 | - | -660.42326623; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N3/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.05489859; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ho2/fe_n3c1_3_ho2_N1/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -661.92984848; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.42951205; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ho2/fe_n3c1_3_ho2_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.94697536; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.42325629; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.01820995; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.05489770; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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