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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Apr-2017 | /NiCo2P2/freq H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -590.05499587; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq h2o_2_is | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -608.19720371; eV | |||
 | 11-Apr-2017 | /NiCo2P2/opt ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -633.32618490; 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 | /NiCo2P2/freq 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -638.73632840; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -600.53564113; 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/opt ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -608.44433256; eV | |||
 | 11-Apr-2017 | /NiCo2P2/opt ts_h2o_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -600.90421509; eV | |||
 | 11-Apr-2017 | /NiCo2P2/opt ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -640.07767092; eV |
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Subject
- 68 Ammonia-Borane
- 68 DFT
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
- 68 NiCoP
Program name
- 68 vasp
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