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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_din4_x2_c0/Pt_P_din4_x2_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.05532171; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Pd_P_din4_x2_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.92117352; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Pt_P_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.49773029; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c0/Ru_P_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.65057096; eV |
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- 5780 Pyridinic
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- 5770 Single Atom Catalyst
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- 3868 Nitrogen
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- 999 Transition metals
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- 11074 DFT