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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//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 | |||
 | 23-Aug-2018 | /solvation/no_solv c2h4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -32.00423703; eV | |||
 | 23-Aug-2018 | /bulk_opt ni5p4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.27333937; eV |
Results 21-30 of 403 (Search time: 0.001 seconds).