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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 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -578.30288960; eV | ||||
11-Apr-2017 | /Ni3P2/freq 6B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -571.99560796; eV | ||||
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 | /Ni3P2/freq ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -546.58970530; eV | ||||
11-Apr-2017 | /Ni3P2/freq H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -529.97894877; eV | ||||
11-Apr-2017 | /Ni3P2/freq 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -571.31213901; eV | ||||
11-Apr-2017 | /Ni3P2/freq H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -540.65684553; eV | ||||
11-Apr-2017 | /Ni3P2/freq H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -533.10113906; eV |
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- 68 Ammonia-Borane
- 68 DFT
- 68 Ni2P
- 68 NiCoP