Browsing by Title
Showing results 2916 to 2935 of 63196
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Oct-2017 | /Adsorption/ni/3x3/co t | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -211.72440100; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/h b | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -199.07720965; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/h f_l | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -199.23005311; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/h h | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -199.21066646; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/h t | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -197.52498049; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/h2o h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -202.75800862; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/o b | Li, Qiang | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -200.29353309; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/o f_l | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -201.54656385; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/o h | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -202.42775910; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/o t | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -200.71471639; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/slab slab | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -188.12461800; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 benzene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -412.04474850; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 ethylbenzene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -359.19469764; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 phenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -418.83441400; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 phenol_dissociated | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -419.15659947; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 phenol_methoyx | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -441.56462932; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/4x4 slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -334.36764683; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/7x4 A | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -698.10191784; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/7x4 B | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -698.06939772; eV | |||
 | 17-Oct-2017 | /Adsorption/ni/7x4 C | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -697.54405760; eV |