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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/methyl_but_ol o_h_breaking3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -924.48010660; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 8 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.03479573; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 9 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.98414261; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -926.06548762; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_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 | - | -938.53062872; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_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 | - | -939.15615798; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_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 | - | -932.27895306; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -932.53001863; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_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 | - | -932.69836528; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_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 | - | -932.68975671; eV |
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