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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Dec-2016 | /TSs-ring_open alpha_mannose | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -720.37214113; eV | ||||
2-Dec-2016 | /TSs-ring_open beta_glucose | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -720.58411468; eV | ||||
2-Dec-2016 | /TSs_of_C+H ts_2_mannitol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -714.34181296; eV |
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- 3 vasp