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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-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.08921895; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.30293056; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-5601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -191.96652880; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-5601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -191.96687706; eV | |||
 | 3-Mar-2025 | /Ag/111/no_cation/GC_DFT/2_1/CO atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -110.81091108; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_oo/fe_n3c1_2_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 | - | -663.10549664; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts1/fe_n3c1_2_ts1_N5/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Geometry optimization | DFT | - | -660.40110061; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts1/fe_n3c1_2_ts1_N3/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Geometry optimization | DFT | - | -661.00482102; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_oo/fe_n3c1_2_oo_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -663.06645222; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_oo/fe_n3c1_2_oo_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.24664378; 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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