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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_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_N4/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.65063009; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.84835873; 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_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -650.83682175; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -650.84946093; eV | |||
 | 14-Nov-2025 | H2Cs2O79P2Tc2W22_SP4 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -903.538530; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo04W07O39-2H-iso-20533 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.49151438; Eh | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_fs/fe_n3c1_3_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 | - | -661.09627007; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_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 | - | -660.38512911; 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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