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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 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -632.19830005; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_h2o_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -599.49138939; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -639.21144476; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -597.34417350; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -607.18890533; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -638.82950399; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -631.96642237; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq ts_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -637.71675301; 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 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -632.05797974; eV |
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- 68 Ammonia-Borane
- 68 DFT
- 68 Hydrolytic Dehydrogenation
- 68 NiCoP