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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_c1_a/Zn_S_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.09369818; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Os_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.34228134; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Pd_sq_C4S2_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.64979377; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Pd_sq_C4S2_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.27474493; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Cd_S_din4_x2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.55695602; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a/Ni_S_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.61486414; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c0/Co_S_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.21030257; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c0/Rh_S_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.50018758; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c5/Fe_P_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.76292848; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c5/Pt_P_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.86717709; eV |
Results 25291-25300 of 100136 (Search time: 0.017 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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