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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Aug-2018 | /ni111/c2h4 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.08415086; eV | ||||
23-Aug-2018 | /ni111/c2h4 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.97874399; eV | ||||
23-Aug-2018 | /ni111/c2h4 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.19479923; eV | ||||
23-Aug-2018 | /ni111/c2h2 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -213.91348664; eV | ||||
23-Aug-2018 | /ni111/c2h2 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -213.85913777; eV | ||||
23-Aug-2018 | /ni111/c2h2 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.61432693; eV | ||||
23-Aug-2018 | /slabs/segregation/ni5p4 layer10_P_159_Ni_91 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1281.78357984; eV | ||||
23-Aug-2018 | /ni111/c2h2 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -213.50983152; eV | ||||
23-Aug-2018 | /slabs/segregation/ni5p4 layer9_P_159_Ni_96 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1280.89749343; eV | ||||
23-Aug-2018 | /slabs/islanding/ni3p1 1_81_18 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.86454092; eV |
Results 291-300 of 305 (Search time: 0.002 seconds).