1. Barcelona Supercomputing Center

Browsing by Author Scharfe, Matthias

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Showing results 41 to 60 of 208 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
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-20186_Br_uncappedO_fcO_X_ethane_Bradd_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1254.14938155; 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-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_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1246.10414619; eV
thumbnail.jpeg17-Sep-20187a_Br_fcO_ethyl_brominde_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1247.40861128; eV
thumbnail.jpeg17-Sep-20187a_Br_fcO_ethyl_brominde_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.67945884; eV
thumbnail.jpeg17-Sep-20187a_Br_fcO_ethyl_brominde_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1246.35595969; eV
thumbnail.jpeg17-Sep-20187b_Br_Br_ethyl_bromide_Hstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1253.07196789; eV
thumbnail.jpeg17-Sep-20187b_Br_Br_ethyl_bromide_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1254.62043320; eV
thumbnail.jpeg17-Sep-20187b_Br_Br_ethyl_bromide_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1252.24780019; eV
thumbnail.jpeg15-Jan-20197c_Br_Br_ethyl_bromide_HBrstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesDFT--1252.85271066; eV
thumbnail.jpeg17-Sep-20188_Br_uncappedO_fcO_X_ethyl_bromide_Brstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1248.04858115; eV
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-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
Login required29-Mar-2018bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1171.37168600; eV
Login required29-Mar-2018Cl-Fe_H-Fe_bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1177.72013406; eV
Login required29-Mar-2018Cl-Fe_H-Fe_double_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1199.12215789; eV
Login required29-Mar-2018Cl-Fe_H-O_bottom_capped_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1179.07679767; eV
Showing results 41 to 60 of 208 < previous   next >