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/h2 1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -851.12720318; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/h2 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -851.05224897; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_5_6_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -729.18718138; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_5_6_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -729.21059328; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/methyl_but_ol 10 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -715.09334396; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/methyl_but_ol 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -714.95601431; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_4_5_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -729.12574487; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol c2h5+h_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -730.06191057; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_methyl_but_ol ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -728.96220409; eV | |||
 | 23-Aug-2018 | /ni3p2_ni2p/ts_c2h2 ts_4_5_1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -672.76108663; eV |
Results 251-260 of 314 (Search time: 0.001 seconds).