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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_164/Cd_Fe_N_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.47252518; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c1_2/Fe_Fe_N_din6_as_c1_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.03689398; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_a/Ir_Fe_N_din4_x2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.59513654; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_164/Cd_Fe_N_din6_as_c3_164 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -628.47254794; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ir_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.00678775; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_12/Ir_Fe_N_din6_s_c2_12 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.94433034; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c1_2/Fe_Fe_N_din6_as_c1_2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -637.03692731; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_a/Fe_Fe_N_din4_x2_c3_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -638.37333310; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c3_a/Fe_Fe_N_din4_x2_c3_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -638.33458265; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_163/Rh_Fe_N_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.83519999; 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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