Browsing by Author Hegner, Franziska Simone

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2022/Cluster_(O) LS_Co-OH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.49479251; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(O) LS_Co-OOH_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3727.58031727; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(O) LS_Co-vac_Cluster_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3576.76254615; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) HS_Co-H2O_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3653.34593130; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) HS_Co-OOH_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3727.77169252; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) HS_Co-vac_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3576.96258555; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) IS_Co-O_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.02683697; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) IS_Co-OH_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.68179809; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) IS_Co-OOH_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3727.77744927; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) LS_Co-H2O_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3653.35163987; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) LS_Co-O_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.03177356; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) LS_Co-OH_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3652.70352644; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) LS_Co-OOH_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3727.78889657; Eh
thumbnail.jpeg31-Jan-2022/Cluster_(R) LS_Co-vac_Cluster_(R)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3576.96975056; Eh
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---566.49771681; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---486.76517749; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---486.60201398; eV
thumbnail.jpeg4-Apr-2023/CoFeII HS_Co(I)-vacHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUTPSShDEF2TZVP DEF2SVP GEN-3577.11436472; Eh
thumbnail.jpeg4-Apr-2023/CoFeII HS_Co(II)-OHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.23019522; Eh
thumbnail.jpeg4-Apr-2023/CoFeII HS_Co(II)-OHHegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.87492826; Eh