Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h3+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.52455475; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h5+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -884.56725249; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h2+2h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.93594438; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h3+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.06204893; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h5+h_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.36617878; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h3+h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -877.68409590; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_P_Ni_site c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.10492906; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ts_c2h2_PP_site c2h5+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -884.57097526; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ch3 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -863.99934269; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/ch3 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -862.33298433; eV |
Results 81-90 of 314 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 314 DFT