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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c4_3456/Pd_N_din6_as_c4_3456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.84989265; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Zn_S_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.60747976; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Os_S_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.34933231; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_23/Ag_S_din6_as_c2_23 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.42428867; eV | |||
| 14-Feb-2023 | /P_din6_as_c4_6124 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.50444993; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Ru_S_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.00015403; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Fe_S_din6_as_c2_16 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.04378275; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Co_S_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.75777457; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Ni_S_din6_as_c2_16 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.89815383; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_16/Pt_S_din6_as_c2_16 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.91231454; eV |
Results 41801-41810 of 103529 (Search time: 0.023 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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