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Calculation of 'Catalyst and Process Design for the Continuous Manufacture of Rare Sugar Alcohols by Epimerization– Hydrogenation of Aldoses'

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-16

This dataset derived results are published in:

Manuscript title: Catalyst and Process Design for the Continuous Manufacture of rare Sugar Alcohols by Epimerization–Hydrogenation of Aldoses

DOI: 10.1002/cssc.201600755

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 12 of 12
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Dec-2016/TSs_of_C+H ts_2_mannitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---714.34181296; eV
thumbnail.jpeg2-Dec-2016/TSs_of_C+H ts_2_sorbitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---714.04151140; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.63001563; eV
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.73370720; eV
thumbnail.jpeg2-Dec-2016/adsorption h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---578.66287275; eV
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---711.33399225; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---711.29834602; eV
thumbnail.jpeg2-Dec-2016/adsorption mannitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---715.00835938; eV
thumbnail.jpeg2-Dec-2016/adsorption sorbitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---714.99454769; eV
thumbnail.jpeg2-Dec-2016/adsorption hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---567.99179902; eV
thumbnail.jpeg2-Dec-2016/TSs-ring_open alpha_mannoseLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---720.37214113; eV
thumbnail.jpeg2-Dec-2016/TSs-ring_open beta_glucoseLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---720.58411468; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 12 of 12
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