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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_v2/Zn_S_din4_x2_c1_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.07548404; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_a_v2/Ir_S_din4_x2_c1_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.04870263; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_b/Fe_S_din4_x2_c1_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.43336448; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_b/Rh_S_din4_x2_c1_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.40363685; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c1_b/Zn_S_din4_x2_c1_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -595.59678558; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Fe_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 | - | -609.48666613; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Fe_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 | - | -609.98734293; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Cu_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 | - | -605.62183679; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S2_C5S2/Ir_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 | - | -609.81767951; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c4_0134/Zn_P_din6_s_c4_0134 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.04414755; eV |
Results 26451-26460 of 100175 (Search time: 0.019 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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