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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_a_v2/Ni_S_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.96956919; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b_v2/Au_S_din4_x2_c2_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.40594453; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b_v2/Cu_S_din4_x2_c2_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.68639693; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b_v2/Pd_S_din4_x2_c2_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.78847729; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b_v2/Ir_S_din4_x2_c2_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.43394765; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b/Cd_S_din4_x2_c2_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.46147112; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_b/Zn_S_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.26807810; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_a_v2/Os_S_din4_x2_c2_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.78920430; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_a_v2/Co_S_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.40083720; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_a_v2/Ni_S_din4_x2_c2_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.56659252; eV |
Results 25851-25860 of 100136 (Search time: 0.016 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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