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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_N_rol2_din2_c2_s3/Ir_N_rol2_din2_c2_s3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.76289145; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c3_a/Ni_N_rol2_din2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.57595915; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c3_a/Fe_N_rol2_din2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.44599937; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c2_s3/Cu_N_rol2_din2_c2_s3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.21122871; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c3_a/Au_N_rol2_din2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.40645215; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c3_a/Co_N_rol2_din2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.71497090; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c3_a/Pd_N_rol2_din2_c3_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.78054945; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c2_s3/Au_N_rol2_din2_c2_s3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.30226422; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c2_s3/Co_N_rol2_din2_c2_s3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.83712494; eV | |||
| 26-Oct-2022 | /M_N_rol2_din2_c2_s2/Zn_N_rol2_din2_c2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.39726660; eV |
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- 3644 Pyridinic
- 3639 Pyrrolic
- 3628 Graphene
- 3628 Single Atom Catalyst
- 3131 Carbon
- 945 Transition metals
- 240 Phosphorus
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- 240 Sulfur
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- 3868 DFT