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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2022 | /M_P_rol1_din2_c1_a/Pt_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.60215116; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Fe_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.40953206; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Cu_P_rol1_din2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.65965356; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Cu_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.49418502; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Pd_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.36130188; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Os_P_rol1_din2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.86476662; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Co_P_rol1_din2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.35294128; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Pd_P_rol1_din2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.51570006; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Ni_P_rol1_din2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.18562314; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Os_P_rol1_din2_c1_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.46025679; eV |
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Subject
- 5644 Single Atom Catalyst
- 5638 Pyridinic
- 5633 Pyrrolic
- 4809 Carbon
- 3628 Nitrogen
- 864 Sulphur
- 862 Phosphorus
- 721 Transition metals
- 284 Sulfur
- 108 Sulphur doped Carbon
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Method
- 5644 DFT