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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2022 | /M_S_rol3_c2/Pt_S_rol3_c2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.19460866; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Cd_S_rol3_c2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.94337835; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Pd_S_rol3_c2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.17713427; eV | |||
| 24-Oct-2022 | /M_S_rol3_c1/Os_S_rol3_c1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.48455935; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Os_S_rol3_c2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.62524974; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Ru_S_rol3_c2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.99420499; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Ni_S_rol3_c2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.81359455; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Rh_S_rol3_c2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.96135363; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Au_S_rol3_c2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.06557484; eV | |||
| 24-Oct-2022 | /M_S_rol3_c2/Zn_S_rol3_c2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.45147258; eV |
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- 756 Graphene
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- 756 DFT