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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_din6_as_c2_15/Ag_S_din6_as_c2_15 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.30221110; eV | |||
| 14-Feb-2023 | /P_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 | - | -602.60597899; eV | |||
| 14-Feb-2023 | /P_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.21806223; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_13/Ru_N_din6_as_c2_13 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.67791500; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_13/Os_N_din6_as_c2_13 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.37582341; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_15/Fe_S_din6_as_c2_15 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.58437846; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_15/Cu_S_din6_as_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.65360730; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_15/Pd_S_din6_as_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.64644844; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_14/Zn_S_din6_as_c2_14 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.36165262; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_15/Pt_S_din6_as_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.76437882; eV |
Results 43281-43290 of 103542 (Search time: 0.025 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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