Browsing by Subject Hydrolytic Dehydrogenation
Showing results 21 to 40 of 68
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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/opt 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -572.23909621; 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 Bulk | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -53.38234135; 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/opt H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -541.52285694; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -530.85525860; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H_top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -530.12722503; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -538.16085256; 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 | /Ni3P2/opt ts_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.82475185; 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 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 | /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 | /NiCo2P2/freq 3B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -638.73632840; 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 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 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -632.05797974; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq BNH6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -624.35009694; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -593.30511964; eV | |||
 | 11-Apr-2017 | /NiCo2P2/freq H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -600.53564113; eV |