ioChem-BD Browse - Institute of Chemical Research of Catalonia: Levulinic Acid hydrogenation to Gamma-Valerolatone

Levulinic Acid hydrogenation to Gamma-Valerolatone Collection home page

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

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

Browse

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 210

next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Dec-2016	/ts_frequency 13_13_i	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-667.52550018; eV
1-Dec-2016	/ts_frequency 12_23_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.72536941; eV
1-Dec-2016	/ts_frequency 12_21_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.28716092; eV
1-Dec-2016	/ts_frequency 12_15_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-667.59559290; eV
1-Dec-2016	/ts_frequency 13_13_r	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-666.51918367; eV
1-Dec-2016	/ts_frequency 13_17_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-666.82968597; eV
1-Dec-2016	/ts_frequency 13_22_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.52134833; eV
1-Dec-2016	/ts_frequency 13_33_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-668.08390314; eV
1-Dec-2016	/ts_frequency 14_14_i	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-656.04642602; eV
1-Dec-2016	/ts_frequency 13_22_r	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.46951397; eV
1-Dec-2016	/ts_frequency 13_23_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.82691710; eV
1-Dec-2016	/ts_frequency 24_27_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-659.31645287; eV
1-Dec-2016	/ts_frequency 24_33_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-660.13312857; eV
1-Dec-2016	/ts_frequency 11_11_i	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-666.37251252; eV
1-Dec-2016	/ts_frequency 02_26_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-659.64104864; eV
1-Dec-2016	/ts_frequency 11_14_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-666.90031950; eV
1-Dec-2016	/ts_frequency 11_12_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-667.64083698; eV
1-Dec-2016	/ts_frequency 11_21_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.47415150; eV
1-Dec-2016	/ts_frequency 11_14_r	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-666.17347535; eV
1-Dec-2016	/ts_frequency 11_22_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-670.62937752; eV