Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /M_C23H12N/Ni_C23H12N rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.37756829; eV | |||
| 11-Nov-2022 | /M_C22H12S2_a/Ru_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.11476101; eV | |||
| 11-Nov-2022 | /M_C22H12S2_a/Os_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.70281672; eV | |||
| 11-Nov-2022 | /M_C22H12S2_b/Zn_C22H12S2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.85567111; eV | |||
| 11-Nov-2022 | /M_C22H12S2_a/Cu_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.91918041; eV | |||
| 11-Nov-2022 | /M_C22H12P2_b/Rh_C22H12P2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.33276017; eV | |||
| 11-Nov-2022 | /M_C23H12N/Cu_C23H12N rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.43030327; eV | |||
| 11-Nov-2022 | /M_C22H12P2_a/Os_C22H12P2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.56803215; eV | |||
| 11-Nov-2022 | /M_C22H12N2_b/Fe_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -263.31681958; eV | |||
| 11-Nov-2022 | /M_C22H12P2_a/Cd_C22H12P2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.30750662; eV |
Results 21-30 of 224 (Search time: 0.002 seconds).
Discover
Subject
- 224 Nitrogen
- 224 Porphine
- 224 Sulfur
- 224 Transition metals
Method
- 224 DFT