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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_c3_c_v2/Cd_S_din4_x2_c3_c_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.88849295; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d/Cu_S_din4_x2_c3_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.01281421; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d/Pd_S_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.93424797; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_c/Ni_S_din4_x2_c3_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.13891063; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d/Ir_S_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.71746131; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d/Au_S_din4_x2_c3_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.39533593; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_c/Ru_S_din4_x2_c3_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.79523593; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_b_v2/Zn_S_din4_x2_c3_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.95425421; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_c_v2/Ag_S_din4_x2_c3_c_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.44949977; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_c/Ni_S_din4_x2_c3_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.56569474; eV |
Results 38721-38730 of 103529 (Search time: 0.02 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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