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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 OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -537.23146038; eV | |||
![]() | 11-Apr-2017 | /NiCo2P2/opt 2x2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -587.33697528; 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 H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -534.00808979; eV | |||
![]() | 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 | /Ni3P2/opt ts_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.03189124; 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 | /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 ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -640.07767092; 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 |
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- 68 Ammonia-Borane
- 68 DFT
- 68 Hydrolytic Dehydrogenation
- 68 NiCoP