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 | /bulk_opt ni5p2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.56452424; eV | |||
 | 23-Aug-2018 | /bulk_opt ni3p | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -191.41178064; eV | |||
 | 23-Aug-2018 | /bulk_opt ni2p | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -54.02884509; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 8 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.03479573; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 9 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.98414261; 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 | |||
 | 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 |
Results 11-20 of 305 (Search time: 0.001 seconds).