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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_s_c0/Pt_P_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -586.21365841; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c1/Ag_P_din6_s_c1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -584.80701231; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c0/Cu_P_din6_s_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.94533071; eV | |||
| 17-Feb-2023 | /M_P_din6_s_c0/Ag_P_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.40589198; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Ni_P_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.61771574; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Ni_P_din6_as_c5_12346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.31994502; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Cu_P_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.49634145; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12346/Cd_P_din6_as_c5_12346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.77765662; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Ni_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 | - | -619.97384642; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Rh_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 | - | -621.47948985; eV |
Results 27191-27200 of 101944 (Search time: 0.018 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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