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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/segregation/ni3p2 layer3_P_78_Ni_32 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.68814553; eV | |||
 | 23-Aug-2018 | /gas methyl_but_ol | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -79.57089442; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p1 layer4_P_108_Ni_53 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.58537978; eV | |||
 | 23-Aug-2018 | /gas chch2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -25.37777694; eV | |||
 | 23-Aug-2018 | /gas cch | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -15.25014247; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/h2 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -848.74248799; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/h2 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -849.81573319; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/h2 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -850.29530266; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/h2 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -850.08325842; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ch3 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -862.26318588; eV |
Results 241-250 of 314 (Search time: 0.001 seconds).