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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_P_site c2h2+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -933.82955564; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -932.15636189; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_3_4_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -931.86398507; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -939.04255716; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_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 | - | -939.56816412; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h3+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -934.46852969; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.80026742; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_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 | - | -941.47812640; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h5+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.37278702; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_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 | - | -940.87871253; eV |
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