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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/Ni_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 | - | -647.88740954; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Co_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 | - | -648.90331658; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Cd_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 | - | -644.08231224; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Ir_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 | - | -649.24044178; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Cd_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 | - | -645.13259573; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Ir_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 | - | -649.76327852; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Fe_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 | - | -649.78528650; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Au_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 | - | -646.70965333; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Au_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 | - | -645.92261385; eV | |||
| 26-Oct-2022 | /M_P_rol1_din2_c1_a/Ag_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 | - | -645.12873751; eV |
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- 5780 Pyridinic
- 5775 Pyrrolic
- 5770 Single Atom Catalyst
- 5644 Graphene
- 5159 Carbon
- 3868 Nitrogen
- 1102 Phosphorus
- 999 Transition metals
- 864 Sulphur
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- 11074 DFT