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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_C22H12N2_b/Pt_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.07999554; eV | ||||
11-Nov-2022 | /M_C22H12N2_b/Ag_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.06387390; eV | ||||
11-Nov-2022 | /M_C21H12S3/Rh_C21H12S3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.80658190; eV | ||||
11-Nov-2022 | /M_C21H12P3/Ag_C21H12P3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.68446187; eV | ||||
11-Nov-2022 | /M_C21H12N3/Pt_C21H12N3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -263.44120828; eV | ||||
11-Nov-2022 | /M_C21H12P3/Cd_C21H12P3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -244.08640727; eV | ||||
11-Nov-2022 | /M_C21H12N3/Cu_C21H12N3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.63871654; eV | ||||
11-Nov-2022 | /M_C21H12S3/Pd_C21H12S3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.34223781; eV | ||||
11-Nov-2022 | /M_C21H12P3/Fe_C21H12P3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.02644598; eV | ||||
11-Nov-2022 | /M_C21H12S3/Cd_C21H12S3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.29020932; eV |
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Subject
- 224 Nitrogen
- 224 Phosphorus
- 224 Porphine
- 224 Sulfur
Method
- 224 DFT