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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/ru/4x4 benzene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -641.61285461; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/4x4 phenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -648.28493047; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/4x4 phenol_methoxy | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -671.10023776; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/4x4 slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -563.34665574; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/4x4 static | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -563.91403765; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 A | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -995.77603337; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 B | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -995.55414275; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 benzene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -803.63388131; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 C | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -995.26734744; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 D | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -995.32755849; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 E | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -988.99557695; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -882.54094191; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G10 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -883.16951867; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -882.48421742; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -889.37906847; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -882.31429925; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G5 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -896.70609116; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -889.67055386; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G7 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -889.98571420; eV | |||
 | 17-Oct-2017 | /Adsorption/ru/7x4 G8 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -896.29315462; eV |