Ethane_oxyhalogenation_on_FePO4

CC-BY-4.0

The original dataset source can be reviewed here

This dataset derived results are published in:

Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins

Journal: Angew. Chem. Int. Ed.

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg3c_Cl_Cl_ethyl_chloride_HClstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesDFT--1254.25428312; eV
thumbnail.jpeg7c_Br_Br_ethyl_bromide_HBrstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesDFT--1252.85271066; eV
thumbnail.jpeg8_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.04858115; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.15218457; eV
thumbnail.jpeg4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1247.19259606; eV
thumbnail.jpeg2_Cl_uncappedO_fcO_X_ethane_Cladd_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1255.17963165; eV
thumbnail.jpeg3b_Cl_Cl_ethyl_chloride_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1255.78264594; eV
thumbnail.jpeg7b_Br_Br_ethyl_bromide_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1254.62043320; eV
thumbnail.jpeg7a_Br_fcO_ethyl_brominde_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.67945884; eV
thumbnail.jpeg1a_Cl_fcO_ethane_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1255.27033237; eV
thumbnail.jpeg7a_Br_fcO_ethyl_brominde_Hstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.40861128; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.77396714; eV
thumbnail.jpeg3b_Cl_Cl_ethyl_chloride_Hstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1254.63833036; eV
thumbnail.jpeg3b_Cl_Cl_ethyl_chloride_Hstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1254.02787130; eV
thumbnail.jpeg7_Br_uncappedO_ethyl_bromide_Hstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.16676336; eV
thumbnail.jpeg7_Br_uncappedO_ethyl_bromide_Hstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.59129482; eV
thumbnail.jpeg8_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_Initial Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.08356951; eV
thumbnail.jpeg5_Br_uncappedO_ethane_Hstrip_Final Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1253.47911711; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1246.68264044; eV
thumbnail.jpeg1b_Cl_Cl_ethane_Hstrip_TS Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1261.81406650; eV
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