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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/opt OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -598.83853187; eV | ||||
11-Apr-2017 | /Ni3P2/opt ts_h2o_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -540.37029533; eV | ||||
11-Apr-2017 | /NiCo2P2/opt 3B4 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -639.95841033; eV | ||||
11-Apr-2017 | /NiCo2P2/opt 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -640.47550533; eV | ||||
11-Apr-2017 | /NiCo2P2/opt 1x1 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -146.81170771; eV | ||||
11-Apr-2017 | /Ni3P2/opt ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -547.44399225; eV | ||||
11-Apr-2017 | /Ni3P2/opt ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -572.22073839; eV | ||||
11-Apr-2017 | /Ni3P2/opt BNH6 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -565.01401951; eV | ||||
11-Apr-2017 | /Ni3P2/opt 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -572.87084322; eV | ||||
11-Apr-2017 | /Ni3P2/opt Bulk | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -53.38234135; eV |
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- 68 Ammonia-Borane
- 68 DFT
- 68 Ni2P
- 68 NiCoP