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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/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 | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G10_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -589.38211557; eV | ||||
17-Oct-2017 | /Adsorption/ni/7x4 G8 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -599.12168716; eV | ||||
17-Oct-2017 | /Adsorption/ni/7x4 G7 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -592.76392200; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G10_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -589.42129127; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 E_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -694.85156942; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G6_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.97342433; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G7_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.95736137; eV | ||||
17-Oct-2017 | /Adsorption/ni/7x4 G6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -592.59074342; eV |
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