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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_c4_f/Au_S_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.99912823; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Pd_S_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.47362064; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Fe_S_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.20235980; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Cd_S_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.45954454; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Pt_S_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.43906513; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Ru_S_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.16356725; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Ir_S_din4_x2_c4_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.13487753; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Cd_S_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.21406186; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d/Zn_S_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.87118865; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Ag_S_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -568.25150219; 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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