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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 H_top | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -590.02473509; 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 7B4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -633.39318424; 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 | /NiCo2P2/opt BNH6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -625.72916085; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -601.89560068; eV | ||||
11-Apr-2017 | /NiCo2P2/opt Bulk | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -59.97436973; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -594.60391655; eV | ||||
11-Apr-2017 | /NiCo2P2/opt H_hollow | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -591.34370953; eV |
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- 68 Ammonia-Borane
- 68 DFT
- 68 Ni2P
- 68 NiCoP
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