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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/freq ts_4b_h | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -577.83794743; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -632.19830005; eV | |||
 | 11-Apr-2017 | /Ni3P2/freq 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -578.30288960; eV | |||
 | 11-Apr-2017 | /Ni3P2/freq ts_h2o_1 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -539.58762080; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq H_top | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -588.69224778; eV | |||
 | 11-Apr-2017 | /Ni3P2/freq BNH6 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -564.15912702; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -597.34417350; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -593.30511964; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq BNH6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -624.35009694; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_h2o_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -599.49138939; eV |
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Subject
- 30 Ammonia-Borane
- 30 DFT
- 30 Hydrolytic Dehydrogenation
- 30 Ni2P
- 30 NiCoP
Program name
- 30 vasp