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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegK-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---627.46119826; eV
thumbnail.jpegK-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---627.46121397; eV
thumbnail.jpegK-PB_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---440.76185088; eV
thumbnail.jpegK-PB_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---440.93208081; eV
thumbnail.jpegK2-PW_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---644.28014670; eV
thumbnail.jpegK2-PW_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---644.20532638; eV
thumbnail.jpegK2-PW_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---450.74247781; eV
thumbnail.jpegK2-PW_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---450.90540522; eV
thumbnail.jpeg/K8_Ta6 AO_contribution_analysisSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---
thumbnail.jpeg/K8_Ta6 def2TZVP_(no_TD-DFT)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--6571.08099584; Eh
thumbnail.jpeg/K8_Ta6 def2TZVP_(no_TD-DFT)_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--6571.08099584; Eh
thumbnail.jpeg/K8_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1999.02909052; Eh
thumbnail.jpeg/K8_Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1999.02908891; Eh
thumbnail.jpeg/K8_Ta6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1999.02909052; Eh
thumbnail.jpeg/La2 La2González Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.64655737; Eh
thumbnail.jpeg/LaCe LaCeGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.67992481; Eh
thumbnail.jpeg/LaLu LaLuGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.61178707; Eh
thumbnail.jpeg/LaYb LaYbGonzález Fabra, JoanADF; 2013; 01Geometry optimizationDFTTZP; DZP-27.46348621; Eh
thumbnail.jpegLi-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---621.52765265; eV
thumbnail.jpegLi-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---621.52867324; eV