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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /M_N_din6_as_c0/Pd_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.19120856; eV | |||
| 11-Nov-2022 | /M_N_din6_as_c0/Zn_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.62363830; eV | |||
| 11-Nov-2022 | /M_N_din6_as_c0/Ir_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.44046980; eV | |||
| 11-Nov-2022 | /M_N_din6_as_c0/Cd_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.54235930; eV | |||
| 11-Nov-2022 | /M_N_din6_as_c0/Pt_N_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.68515580; eV | |||
| 11-Nov-2022 | /M_N_din6_as_c0/Ag_N_din6_as_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.38719031; eV | |||
| 11-Nov-2022 | /N_din6_as_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -618.51322600; eV |
Results 2741-2747 of 2747 (Search time: 0.004 seconds).
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Subject
- 2747 Pyridinic
- 2731 Carbon
- 2731 Graphene
- 2731 Single Atom Catalyst
- 28 Transition Metals
- 16 Homogeneous catalysis
- 16 Phosphorus
- 16 Porphine
- 16 Sulfur
Method
- 2747 DFT