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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/opt ts_h2o_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -600.90421509; eV | ||||
11-Apr-2017 | /NiCo2P2/opt ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -633.32618490; eV | ||||
11-Apr-2017 | /NiCo2P2/opt ts_h2o_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -608.44433256; 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 | /NiCo2P2/opt ts_3b4b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -639.03358724; 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 | /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 | /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_4b_h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -578.82475185; eV |
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- 13 Ammonia-Borane
- 13 Ni2P
- 13 NiCoP
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- 13 vasp