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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_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 | ||||
11-Nov-2022 | /M_C22H12P2_b/Os_C22H12P2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.34848351; eV | ||||
11-Nov-2022 | /M_C22H12S2_b/Pt_C22H12S2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.87584888; eV | ||||
11-Nov-2022 | /M_C22H12S2_a/Fe_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.78762022; eV | ||||
11-Nov-2022 | /M_C22H12S2_b/Ag_C22H12S2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.72595465; eV | ||||
11-Nov-2022 | /M_C22H12P2_a/Zn_C22H12P2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.00648090; eV | ||||
11-Nov-2022 | /M_C23H12N/Au_C23H12N rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.91992461; eV |
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Subject
- 224 Nitrogen
- 224 Phosphorus
- 224 Sulfur
- 224 Transition metals
Method
- 224 DFT