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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Sep-20188_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.08356951; eV
thumbnail.jpeg17-Sep-20184_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.86736159; eV
thumbnail.jpeg17-Sep-20187_Br_uncappedO_ethyl_bromide_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.16676336; eV
thumbnail.jpeg17-Sep-20187_Br_uncappedO_ethyl_bromide_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.59129482; eV
thumbnail.jpeg17-Sep-20185_Br_uncappedO_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1253.47911711; eV
thumbnail.jpeg17-Sep-20183_Cl_uncappedO_ethyl_chloride_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1246.68264044; eV
thumbnail.jpeg17-Sep-20183b_Cl_Cl_ethyl_chloride_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1254.02787130; eV
thumbnail.jpeg17-Sep-20185_Br_uncappedO_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1252.64400096; eV
thumbnail.jpeg17-Sep-20181b_Cl_Cl_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1261.81406650; eV
thumbnail.jpeg17-Sep-20182_Cl_uncappedO_fcO_X_ethane_Cladd_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1255.20363405; eV
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