Browsing by Author Scharfe, Matthias

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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg1_Cl_uncappedO_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1254.24921431; eV
thumbnail.jpeg1_Cl_uncappedO_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1254.30360373; eV
thumbnail.jpeg1_Cl_uncappedO_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1253.06994861; eV
thumbnail.jpeg1a_Cl_fcO_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1255.35455215; eV
thumbnail.jpeg1a_Cl_fcO_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1255.27033237; eV
thumbnail.jpeg1a_Cl_fcO_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1254.56262318; eV
thumbnail.jpeg1b_Cl_Cl_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1262.58244154; eV
thumbnail.jpeg1b_Cl_Cl_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1263.85671013; eV
thumbnail.jpeg1b_Cl_Cl_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1261.81406650; eV
thumbnail.jpeg2_Cl_uncappedO_fcO_X_ethane_Cladd_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1256.93588718; eV
thumbnail.jpeg2_Cl_uncappedO_fcO_X_ethane_Cladd_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1255.20363405; eV
thumbnail.jpeg2_Cl_uncappedO_fcO_X_ethane_Cladd_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1255.17963165; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1248.15218457; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1247.77396714; eV
thumbnail.jpeg3_Cl_uncappedO_ethyl_chloride_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1246.68264044; eV
thumbnail.jpeg3a_Cl_fcO_ethyl_chloride_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1247.95361862; eV
thumbnail.jpeg3a_Cl_fcO_ethyl_chloride_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1249.28460674; eV
thumbnail.jpeg3a_Cl_fcO_ethyl_chloride_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1247.08105944; eV
thumbnail.jpeg3b_Cl_Cl_ethyl_chloride_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1254.63833036; eV
thumbnail.jpeg3b_Cl_Cl_ethyl_chloride_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexPBE+U--1255.78264594; eV