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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/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/co f | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -212.06239067; 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/co h_l | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -212.07414407; eV | ||||
17-Oct-2017 | /Adsorption/ni/3x3/co b | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -211.97394908; eV | ||||
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/7x4 G1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -585.14464938; 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 |
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- 345 vasp
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- 103 Geometry optimization
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