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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /ni111/ts_calculation c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.81537455; eV | |||
 | 23-Aug-2018 | /ni111/ts_calculation ch2ch3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -224.77591583; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/c2h2 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.45789596; eV | |||
 | 23-Aug-2018 | /ni111/ts_calculation chch2+h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.16997090; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/c2h2 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -659.42673183; eV | |||
 | 23-Aug-2018 | /ni111/ch3 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -208.20240027; eV | |||
 | 23-Aug-2018 | /ni111/ts_calculation ts_4_5+h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.58672236; eV | |||
 | 23-Aug-2018 | /ni111/h hcp | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.04556058; eV | |||
 | 23-Aug-2018 | /ni111/ts_calculation ts_2_3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.76279761; eV | |||
 | 23-Aug-2018 | /ni111/ts_calculation ts_5_6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -227.54239183; eV |
Results 171-180 of 314 (Search time: 0.001 seconds).