1. Barcelona Supercomputing Center

Browsing by Author Scharfe, Matthias

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Showing results 1 to 20 of 208  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-20181_Cl_uncappedO_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1254.30360373; eV
thumbnail.jpeg17-Sep-20181_Cl_uncappedO_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1253.06994861; eV
Login required17-Apr-20181_HBr_adsScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1197.53234363; eV
Login required17-Apr-20181_HCl_adsScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1198.11468627; eV
thumbnail.jpeg17-Sep-20181a_Cl_fcO_ethane_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1255.35455215; eV
thumbnail.jpeg17-Sep-20181a_Cl_fcO_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1255.27033237; 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-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-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_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_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1256.93588718; 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
thumbnail.jpeg17-Sep-20182_Cl_uncappedO_fcO_X_ethane_Cladd_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1255.17963165; eV
Login required17-Apr-20182_X_radical_removedScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1192.82674334; eV
thumbnail.jpeg17-Sep-20183_Cl_uncappedO_ethyl_chloride_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.15218457; eV
thumbnail.jpeg17-Sep-20183_Cl_uncappedO_ethyl_chloride_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.77396714; 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
Login required17-Apr-20183_O2_adsorptionScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1206.22386737; 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
Showing results 1 to 20 of 208  next >