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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/Zn_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 | - | -604.89158643; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Au_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 | - | -606.94042325; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Pd_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 | - | -609.82906807; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_164/Zn_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 | - | -604.89158643; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Fe_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 | - | -612.22925748; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Pd_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 | - | -610.01475110; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Fe_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 | - | -611.83303812; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Pt_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 | - | -611.28174792; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Rh_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 | - | -611.07576189; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_163/Pt_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 | - | -610.88790153; eV |
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- 3239 Carbon
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- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
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