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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2022 | wf2 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -666.58530538; eV | |||
| 24-Oct-2022 | wf1 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -666.58530922; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Fe_P_din4_c2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.08739680; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Co_P_din4_c2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.96585300; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s1/Zn_P_din4_c2_s1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.70516011; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s1/Ir_P_din4_c2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.11140770; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Cd_P_din4_c2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.69827500; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s1/Rh_P_din4_c2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.75882108; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s2/Co_P_din4_c2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.89652197; eV | |||
| 26-Oct-2022 | /M_P_din4_c2_s1/Ru_P_din4_c2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.18812824; 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