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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_4/fe_n3c1_4_ho2/fe_n3c1_4_ho2_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.90552297; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_fs/fe_n3c1_4_fs_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 | - | -663.12063225; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_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 | - | -660.88409398; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_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 | - | -661.24391922; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_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 | - | -661.35815056; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_fs/fe_n3c1_4_fs_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -663.12320172; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -657.89815525; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.20549254; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts1/fe_n3c1_3_ts1_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.84641927; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts2/fe_n3c1_3_ts2_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.31998117; 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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