Browsing by Subject flow chemistry
Showing results 1 to 12 of 12
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2016 | /adsorption alpha_mannose+h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -721.73370720; eV | |||
 | 2-Dec-2016 | /adsorption alpha_mannose_intermediate | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -711.33399225; eV | |||
 | 2-Dec-2016 | /adsorption beta_glucose+h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -721.63001563; eV | |||
 | 2-Dec-2016 | /adsorption beta_glucose_intermediate | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -711.29834602; eV | |||
 | 2-Dec-2016 | /adsorption h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -567.99179902; eV | |||
 | 2-Dec-2016 | /adsorption h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -578.66287275; eV | |||
 | 2-Dec-2016 | /adsorption mannitol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -715.00835938; eV | |||
 | 2-Dec-2016 | /adsorption sorbitol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -714.99454769; eV | |||
 | 2-Dec-2016 | /TSs-ring_open alpha_mannose | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -720.37214113; eV | |||
 | 2-Dec-2016 | /TSs-ring_open beta_glucose | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -720.58411468; eV | |||
 | 2-Dec-2016 | /TSs_of_C+H ts_2_mannitol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -714.34181296; eV | |||
 | 2-Dec-2016 | /TSs_of_C+H ts_2_sorbitol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -714.04151140; eV |