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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_165/Ag_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.60229383; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Au_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.07786360; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Au_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.61841030; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Rh_tr_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.16767549; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Pt_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.93876426; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Pt_tr_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.95673254; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Ru_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.77072475; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Zn_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.65476668; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Rh_tr_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.17770255; eV | |||
| 31-Jul-2023 | /M_S_SACs/M_tr_C5S1/Zn_tr_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.22000160; eV |
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