Levulinic Acid hydrogenation to Gamma-Valerolatone

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-15

This dataset derived results are published in:

Manuscript title: Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-alerolactone

Journal: Green Chem.

DOI: 10.1039/c6gc02586b

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/ts_frequency 13_13_iLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---667.52550018; eV
thumbnail.jpeg/ts_frequency 12_23_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.72536941; eV
thumbnail.jpeg/ts_frequency 12_21_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.28716092; eV
thumbnail.jpeg/ts_frequency 12_15_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---667.59559290; eV
thumbnail.jpeg/ts_frequency 13_13_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---666.51918367; eV
thumbnail.jpeg/ts_frequency 13_17_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---666.82968597; eV
thumbnail.jpeg/ts_frequency 13_22_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.52134833; eV
thumbnail.jpeg/ts_frequency 13_33_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---668.08390314; eV
thumbnail.jpeg/ts_frequency 14_14_iLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---656.04642602; eV
thumbnail.jpeg/ts_frequency 13_22_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.46951397; eV
thumbnail.jpeg/ts_frequency 13_23_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.82691710; eV
thumbnail.jpeg/ts_frequency 24_27_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---659.31645287; eV
thumbnail.jpeg/ts_frequency 24_33_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---660.13312857; eV
thumbnail.jpeg/ts_frequency 11_11_iLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---666.37251252; eV
thumbnail.jpeg/ts_frequency 02_26_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---659.64104864; eV
thumbnail.jpeg/ts_frequency 11_14_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---666.90031950; eV
thumbnail.jpeg/ts_frequency 11_12_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---667.64083698; eV
thumbnail.jpeg/ts_frequency 11_21_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.47415150; eV
thumbnail.jpeg/ts_frequency 11_14_rLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---666.17347535; eV
thumbnail.jpeg/ts_frequency 11_22_cLi, Qiangvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequencies---670.62937752; eV
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