Browsing by Author Hegner, Franziska Simone

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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegBG_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only---605.91411958; eV
thumbnail.jpegBG_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only---605.85463979; eV
thumbnail.jpegBG_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex---421.29167683; eV
thumbnail.jpegBG_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex---421.43066589; eV
thumbnail.jpegBiVO4_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex---212.39589586; eV
thumbnail.jpegBiVO4_HSE03-13_gamma-pointHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex---212.39589586; eV
thumbnail.jpegBiVO4_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex---176.54874374; eV
thumbnail.jpegBiVO4_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex---176.51532195; eV
thumbnail.jpegBulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol+u-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950PBE0NORMCONS-176720.545692; eV
thumbnail.jpegBulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950PBE0NORMCONS-176720.583867; eV
thumbnail.jpeg/Cluster_(O) HS_Co-H2O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3653.14077198; Eh
thumbnail.jpeg/Cluster_(O) HS_Co-O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3651.78633160; Eh
thumbnail.jpeg/Cluster_(O) HS_Co-OH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3652.46227097; Eh
thumbnail.jpeg/Cluster_(O) HS_Co-OOH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3727.56492682; Eh
thumbnail.jpeg/Cluster_(O) HS_Co-vac_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3576.75552129; Eh
thumbnail.jpeg/Cluster_(O) IS_Co-O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3651.81877800; Eh
thumbnail.jpeg/Cluster_(O) IS_Co-OH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3652.47443796; Eh
thumbnail.jpeg/Cluster_(O) IS_Co-OOH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3727.57156119; Eh
thumbnail.jpeg/Cluster_(O) LS_Co-H2O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3653.14586883; Eh
thumbnail.jpeg/Cluster_(O) LS_Co-O_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01UTPSShDEF2TZVP DEF2SVP GEN-3651.82179956; Eh