1. Institute of Chemical Research of Catalonia

Browsing by Author Hegner, Franziska Simone

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Showing results 1 to 20 of 178  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Apr-2017BG_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---605.91411958; eV
thumbnail.jpeg12-Apr-2017BG_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---605.85463979; eV
thumbnail.jpeg12-Apr-2017BG_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---421.29167683; eV
thumbnail.jpeg12-Apr-2017BG_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---421.43066589; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_gamma-pointHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---176.54874374; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---176.51532195; eV
thumbnail.jpeg28-Aug-2019Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol+u-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176720.545692; eV
thumbnail.jpeg28-Aug-2019Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176720.583867; eV
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
Login required28-Nov-2020/Complex_(O) Co-Cl_Complex_(O)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-4036.82574094; Eh
Login required28-Nov-2020/Complex_(O) Co-O_Complex_(O)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3651.82179956; Eh
Login required28-Nov-2020/Complex_(O) Co-OH_Complex_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.49479251; Eh
Login required28-Nov-2020/Complex_(O) Co-OOH_Complex_(O)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point StructureUTPSShDEF2TZVP DEF2SVP GEN-3727.58031727; Eh
Login required28-Nov-2020/Complex_(O) Co-vac_Complex_(O)Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3576.76254615; Eh
Login required28-Nov-2020/Complex_(R) Co-Cl_Complex_(R)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-4037.03517447; Eh
Login required28-Nov-2020/Complex_(R) Co-O_Complex_(R)_Hegner, Franziska SimoneGaussian; 09; EM64L-G09RevD.01Single point MinimumUTPSShDEF2TZVP DEF2SVP GEN-3652.03177356; Eh
Showing results 1 to 20 of 178  next >