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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 11-Nov-2022 | /M_C23H12S/Ru_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.45285193; eV | |||
![]() | 11-Nov-2022 | /M_C24H12/Ru_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.78381378; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Rh_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.96849534; eV | |||
![]() | 11-Nov-2022 | /M_C24H12/Pd_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.69922072; eV | |||
![]() | 11-Nov-2022 | /M_C23H12S/Pt_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.57536799; eV | |||
![]() | 11-Nov-2022 | /M_C24H12/Ir_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.08183369; eV | |||
![]() | 11-Nov-2022 | /M_C23H12S/Os_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.21541236; eV | |||
![]() | 11-Nov-2022 | /M_C24H12/Co_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.03395992; eV | |||
![]() | 11-Nov-2022 | /M_C24H12/Rh_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.87412531; eV | |||
![]() | 11-Nov-2022 | /M_C23H12S/Ir_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.49332812; eV |
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- 224 Nitrogen
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- 224 Sulfur
- 224 Transition metals
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- 224 DFT