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-Apr-2017 | /NiCo2P2/opt 2x2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -587.33697528; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -530.85525860; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -572.23909621; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.19970362; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -541.52285694; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -534.00808979; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H_top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -530.12722503; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.82475185; eV | |||
 | 11-Apr-2017 | /Ni3P2/freq ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -571.33331316; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt ts_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.03189124; eV |
Results 41-50 of 68 (Search time: 0.002 seconds).
Discover
Subject