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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_methyl_but_ol_P_Ni_site c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -932.99276396; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h3+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -932.59999095; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h3+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -932.52164789; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_3_4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.45749610; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_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 | - | -883.58037226; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site ts_2_3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.62518728; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_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 | - | -882.10799951; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.37906110; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_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 | - | -932.81100905; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h5+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.25187756; eV |
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