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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegNa-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---624.36455415; eV
thumbnail.jpegNa-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---626.50149758; eV
thumbnail.jpegNa-PB_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---437.13909789; eV
thumbnail.jpegNa-PB_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---437.41882582; eV
thumbnail.jpegNa2-PW_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---642.16969641; eV
thumbnail.jpegNa2-PW_HSE03_staticHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---637.31802954; eV
thumbnail.jpegNa2-PW_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---443.49816954; eV
thumbnail.jpegNa2-PW_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---443.89448169; eV
thumbnail.jpeg/Na8_Ta6 AO_contribution_analysisSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---
thumbnail.jpeg/Na8_Ta6 def2TZVP_(no_TD-DFT;_no_refreq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--3070.59983316; Eh
thumbnail.jpeg/Na8_Ta6 def2TZVP_(no_TD-DFT;_no_refreq)_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--650.671664034; Eh
thumbnail.jpeg/Na8_Ta6 DFT_stability_(not_on_refreq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--650.671664034; Eh
thumbnail.jpeg/Na8_Ta6 Optimization_(with_erroneous_frequency_calculation)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--3070.00186719; Eh
thumbnail.jpeg/Nb6 AO_contribution_analysisSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---
thumbnail.jpeg/Nb6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1772.25485423; Eh
thumbnail.jpeg/Nb6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.25484359; Eh
thumbnail.jpeg/Nb6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.25485431; Eh
thumbnail.jpeg/Nb6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1772.78616065; Eh
thumbnail.jpeg/Nb6 TD-DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1772.78616069; Eh
thumbnail.jpegNEB_of_2-prop-2en-1-ol_on_AuNP-SPOAlmora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4479.18656473; eV