Browsing by Subject Hydrolytic Dehydrogenation
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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 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -578.30110044; 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 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 BNH6 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -564.15912702; 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 | |||
 | 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 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 H_top | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -529.36694290; 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_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -577.10816588; 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/freq ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -571.33331316; eV | |||
 | 11-Apr-2017 | /Ni3P2/freq ts_h2o_1 | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -539.58762080; 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/opt 1x1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -131.74111377; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 2x2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -527.05352275; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.19970362; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt 4B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -579.28605658; 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 |