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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 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 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.28605658; eV | ||||
11-Apr-2017 | /Ni3P2/opt 1x1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -131.74111377; eV | ||||
11-Apr-2017 | /Ni3P2/opt OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -538.16085256; eV |
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Subject
- 25 Ammonia-Borane
- 25 DFT
- 25 Hydrolytic Dehydrogenation
- 25 Ni2P
- 25 NiCoP
Program name
- 25 vasp