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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/Au_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.15118325; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Cu_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.21831689; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Co_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.22839418; eV | |||
![]() | 11-Nov-2022 | /M_C23H12S/Co_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.26276087; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Os_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.73503198; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Ir_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.65721160; eV | |||
![]() | 11-Nov-2022 | /M_C23H12S/Fe_C23H12S rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.86775702; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Pt_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.68260734; eV | |||
![]() | 11-Nov-2022 | /M_C23H12P/Ru_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.65949192; eV | |||
![]() | 11-Nov-2022 | /M_C22H12P2_b/Cu_C22H12P2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -250.36081434; eV |
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Subject
- 224 Nitrogen
- 224 Porphine
- 224 Sulfur
- 224 Transition metals
Method
- 224 DFT