Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 hexane | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -107.00680376; 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 | ||||
23-Aug-2018 | /solvation//solvation solv c2h6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -40.57885096; eV | ||||
23-Aug-2018 | /solvation/no_solv toluene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -92.86922584; eV | ||||
23-Aug-2018 | /solvation/no_solv c2h6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -40.56938139; eV |
Results 1-10 of 305 (Search time: 0.001 seconds).