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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/ts_c2h2_P_Ni_site c2h4+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.84616015; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_5_6_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -882.37365284; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -877.39644545; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_5_6_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -881.75678174; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_4_5_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -882.84274806; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/h2 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -850.93444976; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h4+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -884.24427658; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_2_3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -876.01773415; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -881.74779907; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h2+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.16317834; eV |
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