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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c2_f/Cu_S_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.89385627; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e_v2/Zn_S_din4_x2_c2_e_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.36302684; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e_v2/Pt_S_din4_x2_c2_e_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.61344354; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_e_v2/Ir_S_din4_x2_c2_e_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.70505740; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Ni_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.51863960; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Au_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.68534781; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Co_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.91941448; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Fe_S_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.31402929; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Cu_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.39911446; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Ag_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -585.98936407; eV |
Results 38781-38790 of 103529 (Search time: 0.021 seconds).
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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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