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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/ts_c2h2 c2h4+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -674.10146982; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/ts_c2h2 c2h3+h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -666.06009437; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/c2h6 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -673.81870343; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/c2h2 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.18481078; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/c2h2 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -658.08946229; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/ch3 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.99711553; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/ch3 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.22365171; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/c2h2 3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -657.17643842; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/ch3 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.22419440; eV | ||||
23-Aug-2018 | /ni3p2_ni2p/ch3 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.18515079; eV |
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