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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Aug-2018 | /ni4p3_ni5p4/ch3 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -863.61405709; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h6 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.90520739; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h6 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -884.00598443; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h6 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.93133420; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h6 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.98516172; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 8 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.70542191; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.08093327; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.15881282; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 16 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.55453931; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h2 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -867.26979967; eV |
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