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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 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 BNH6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -624.35009694; 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 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -633.55774431; eV | ||||
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 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 h2o_2_is | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -609.40482803; eV |
Results 11-20 of 68 (Search time: 0.002 seconds).
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Subject
- 68 Ammonia-Borane
- 68 DFT
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
Program name
- 68 vasp
Calculation type