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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /ni3p2_ni2p/methyl_but_ol o_h_breaking | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -715.49838020; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/methyl_but_ol 9 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -715.15932934; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/c2h2 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -866.10266305; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/c2h2 9 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -868.88020738; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/c2h4 18 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.52172378; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/c2h2 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -868.18635124; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_2_3_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -721.76095852; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_3_4_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -721.68381914; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_3_4_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -721.84371309; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol c2h3+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -722.74108440; eV |
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