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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c4_3456/Ag_P_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.23894796; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3216/Rh_P_din6_as_c4_3216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.67849775; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Ni_P_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.62195531; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Ir_P_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.31652786; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Fe_P_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.46732303; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2346/Co_P_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.86024420; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Au_P_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.53795097; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Os_P_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.24009668; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2456/Co_P_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.74289018; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_2346/Ru_P_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.99764904; eV |
Results 27791-27800 of 101944 (Search time: 0.015 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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