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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /ni3p1_ni2p/ts_calculation c2h5+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -675.52509849; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/ts_calculation c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -676.30328177; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/h2 7 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.31166456; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/ts_calculation c2h4+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -675.62474716; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/ts_calculation c2h5+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -675.63843101; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/h2 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.97986343; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/h2 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.30188691; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/c2h6 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -676.19332295; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/ch3 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.45415937; eV | |||
 | 23-Aug-2018 | /ni3p1_ni2p/c2h6 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -676.32384586; eV |
Results 141-150 of 314 (Search time: 0.001 seconds).