Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

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This dataset derived results are published in:

Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.8b06880

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--327.34579149; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--326.72124028; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--327.13390999; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H7NTtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--326.27168057; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--327.91855027; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H7NTtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--326.74718654; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/8H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--327.77962202; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--323.57350302; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--322.95593124; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--323.79261162; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H7NTtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--322.44546272; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--323.75574402; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H7NTtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--322.98039160; eV
thumbnail.jpeg/2butyne//2butyne Pd//2butyne/Pd 111/7H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--324.00001832; eV
thumbnail.jpeg/Molecules isobutaneNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--73.83201054; eV
thumbnail.jpeg/Molecules dihydrogenNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--6.76719500; eV
thumbnail.jpeg/Molecules isobuteneNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--65.51497226; eV
thumbnail.jpeg/Molecules 1-butyneNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--56.42409359; eV
thumbnail.jpeg/Molecules 2-butyneNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--56.69430167; eV
thumbnail.jpeg/Molecules 1-buteneNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--65.33198122; eV
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