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 | /slabs/slabs ni111 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -188.06086700; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni5p4 layer7_Ni_93_P_192 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1283.46306622; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p2 4_6_105 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.99135279; eV | |||
 | 23-Aug-2018 | /gas c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -31.99738540; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p2 layer4_Ni_39_P_77 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.80278879; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 2_12_136 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.77750486; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 1_2_137 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.59244303; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 1_2_89 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -842.31976209; eV | |||
 | 23-Aug-2018 | /gas c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -40.56298248; eV | |||
 | 23-Aug-2018 | /gas hexane | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -106.97192028; eV |
Results 221-230 of 314 (Search time: 0.001 seconds).