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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_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.05875281; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.34027617; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.34744642; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_fs_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.10133365; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts1/fe_n3c1_2_ts1_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.40185016; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.37996379; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Single point | DFT | - | -660.38516556; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_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 | - | -660.86972575; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_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 | - | -661.35780004; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_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 | - | -661.17241981; eV |
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- 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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