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/c2h4 17 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -877.40232182; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 13 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.43041156; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h2 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -868.04726447; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h2 10 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -869.19800548; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 11 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.07830234; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h2 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -868.04691113; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h2 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -866.97170018; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 12 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -876.21857425; eV | ||||
23-Aug-2018 | /ni4p3_ni5p4/c2h4 14 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.24252036; eV | ||||
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 |
Results 101-110 of 314 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 314 DFT