Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/opt h2o_2_is | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -609.40482803; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H_top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -590.02473509; eV | ||||
11-Apr-2017 | /NiCo2P2/opt 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -633.39318424; eV | ||||
11-Apr-2017 | /NiCo2P2/opt BNH6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -625.72916085; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -601.89560068; eV | ||||
11-Apr-2017 | /NiCo2P2/opt Bulk | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -59.97436973; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -594.60391655; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -591.34370953; eV | ||||
11-Apr-2017 | /NiCo2P2/opt OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -598.83853187; eV |
Results 1-10 of 25 (Search time: 0.001 seconds).
Discover
Subject
- 25 Ammonia-Borane
- 25 DFT
- 25 Hydrolytic Dehydrogenation
- 25 Ni2P
- 25 NiCoP