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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_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/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/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_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/Fe_C23H12P rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.44304467; 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_C24H12/Au_C24H12 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.64921126; eV |
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Subject
- 508 Carbon
- 300 Pyridinic
- 300 Pyrrolic
- 284 Graphene
- 284 Single Atom Catalyst
- 240 Nitrogen
- 240 Phosphorus
- 240 Porphine
- 224 Transition metals
- 16 Homogeneous catalysis
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Method
- 524 DFT