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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/3x3/h h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -321.09928586; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/h top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.72229820; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/h2o h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -331.86812704; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/o fcc | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -324.65534186; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/o hcp | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -325.02430626; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/o top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -323.66603851; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/oh f | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -328.29068377; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/oh h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -328.29812816; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/phenol phenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -401.52437607; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/phenol_methoxy phenol_methoxy | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -424.27495983; eV | ||||
17-Oct-2017 | /Adsorption/ru/3x3/slab slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -316.76318872; eV | ||||
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 |