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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 c2h5_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.91855700; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h4+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -941.77881935; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -941.88285766; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -934.01111120; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_3_4_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -931.94593097; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_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 | - | -940.35330561; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site c2h3+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -934.52042921; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -931.87375166; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_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 | - | -939.26956916; eV | ||||
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 |
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