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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Apr-2017 | /Ni3P2/opt ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -547.44399225; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -572.23909621; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -572.87084322; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -541.52285694; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.19970362; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -534.00808979; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H_top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -530.12722503; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.82475185; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt ts_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.03189124; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.28605658; eV |
Results 41-50 of 68 (Search time: 0.001 seconds).
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Subject
- 68 Ammonia-Borane
- 68 DFT
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
- 68 NiCoP
Program name
- 68 vasp
Calculation type