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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_6124/Pd_P_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.96225752; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6125/Ag_P_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.62683598; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Cd_P_din6_as_c5_12345 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.23484203; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Ag_P_din6_as_c5_12345 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.92744501; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6124/Cu_P_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.07007544; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3456/Ir_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 | - | -618.95319735; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6124/Au_P_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.11752176; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6124/Fe_P_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.22795978; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3456/Pd_P_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 | - | -616.00680345; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3456/Pt_P_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 | - | -617.06148415; eV |
Results 25391-25400 of 100136 (Search time: 0.028 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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