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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Sep-20183a_Cl_fcO_ethyl_chloride_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1249.28460674; eV
thumbnail.jpeg17-Sep-20183a_Cl_fcO_ethyl_chloride_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.95361862; eV
thumbnail.jpeg17-Sep-20181_Cl_uncappedO_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1254.24921431; eV
thumbnail.jpeg17-Sep-20181b_Cl_Cl_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1263.85671013; eV
thumbnail.jpeg17-Sep-20181b_Cl_Cl_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1262.58244154; eV
thumbnail.jpeg17-Sep-20185b_Br_Br_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1261.20073887; eV
thumbnail.jpeg17-Sep-20181a_Cl_fcO_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1254.56262318; eV
thumbnail.jpeg17-Sep-20186_Br_uncappedO_fcO_X_ethane_Bradd_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1252.78836354; eV
thumbnail.jpeg17-Sep-20188_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1244.35427262; eV
thumbnail.jpeg17-Sep-20186_Br_uncappedO_fcO_X_ethane_Bradd_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1253.96653108; eV
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