Browsing by Author Minotaki, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Ni_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.14342319; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Os_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.23931818; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Os_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.11132852; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Pd_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.12024295; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Pd_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.63286119; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Pt_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.15198358; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Pt_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.48374291; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Rh_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.68257093; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Rh_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.54615017; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Ru_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.28823610; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Ru_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.20090190; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Zn_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.60675589; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Zn_tr_C4P1_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.11089268; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ag_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.14818322; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ag_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.87189028; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Au_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.15995929; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Au_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.54374418; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cd_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.26918845; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cd_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.88181598; eV | ||||
31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Co_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.78522547; eV |