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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /solvation/no_solv methyl_but_ol+2h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -88.54902654; eV | |||
 | 23-Aug-2018 | /solvation/no_solv methyl_but_ol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -79.58646098; eV | |||
 | 23-Aug-2018 | /solvation/no_solv hexane | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -106.98877833; eV | |||
 | 23-Aug-2018 | /solvation/no_solv h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -6.77537824; eV | |||
 | 23-Aug-2018 | /solvation/solv toluene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -92.95406231; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol+4h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -97.23595157; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol+2h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -88.76474445; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -79.83601664; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv 1_hexene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -98.60625009; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -6.78387209; eV |
Results 21-30 of 403 (Search time: 0.0 seconds).