In2O3-SEC

CC-BY-4.0

Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-46

This dataset derived results are published in:

Manuscript title: Semi-hydrogenation of Acetylene on Indium Oxide: Proposed Single Ensemble Catalysis

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201704999

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/C2H2_to_C4H4 111_Ovac_2xC2H2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1136.40784120; eV
thumbnail.jpeg/C2H2_to_C4H4 111_Ovac_C4H4Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1137.26456176; eV
thumbnail.jpeg/surfaces In2O3(111)_2xOvac5Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1079.58939486; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn7Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.25552361; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn8Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.51395303; eV
thumbnail.jpeg/surfaces In2O3(111)_2xOvac4Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1079.65524927; eV
thumbnail.jpeg/surfaces In2O3(111)_2xOvac3Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1079.64891643; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn5Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1097.46666015; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn6Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1097.16256061; eV
thumbnail.jpeg/surfaces In2O3(111)_2xOvac2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1080.05476935; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn3Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.51308774; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn4Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1097.33398756; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn1Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.51650407; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.51646865; eV
thumbnail.jpeg/surfaces In2O3(111)_2xOvac1Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1080.05393331; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn9Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1097.70172702; eV
thumbnail.jpeg/surfaces In2O3(111)_adIn10Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1098.25460778; eV
thumbnail.jpeg/surfaces In2O3(111)_Ovac3Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1087.73773017; eV
thumbnail.jpeg/surfaces In2O3(111)_Ovac2Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1087.97928537; eV
thumbnail.jpeg/surfaces In2O3(111)_Ovac1Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---1087.24742402; eV
Collection's Items (Sorted by in order): 1 to 20 of 54
RSS Feed RSS Feed RSS Feed

Discover

Stoichiometry
Program name
Calculation type