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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_as_c3_164/Ru_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.91477679; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Pt_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.63344562; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Os_S_din6_as_c3_163 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.08324610; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Pt_S_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.06822069; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Ir_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.18820214; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Cu_S_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.68030706; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Pd_S_din6_as_c3_163 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.62515583; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Os_S_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.83192162; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Pd_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.38979789; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Os_S_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.21266615; eV |
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- 3239 Carbon
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- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 524 Sulfur
- 278 Transition metals
- 240 Phosphorus
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