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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /slabs/islanding/ni5p4 1_2_106 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.67048160; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p2 1_6_75 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.55102989; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p2 2_6_78 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.78128424; eV | |||
 | 23-Aug-2018 | /slabs/slabs ni5p4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -843.17830267; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni5p4 layer7_Ni_19_P_192 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1283.67639438; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p1 layer4_Ni_18_P_98 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.90955710; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p1 layer3_Ni_18_P_77 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.31575474; eV | |||
 | 23-Aug-2018 | /gas hcch | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.95150791; eV | |||
 | 23-Aug-2018 | /gas butane | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.52735250; eV | |||
 | 23-Aug-2018 | /gas h2o | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.22303344; eV |
Results 231-240 of 314 (Search time: 0.002 seconds).