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Showing results 194021 to 194036 of 194036 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jul-2018/Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complexGeometry optimizationPBE+U--98.22908164; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--194.33978439; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOOH Vacancy_diffusion_in_NiOOHElbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--232.27688712; eV
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures ga_W_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-532.897902258; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures ga_W_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(D,P) SDDALL GEN-2966.65992399; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures ga_W_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRwB97XD6-31G(D,P) SDDALL GEN-2966.62128452; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures w_clusterG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XD6-31G(D,P) SDDALL GEN-2433.72103893; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures w_phaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-308.282997251; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures w_pha_prod1G. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XD6-31G(D,P) SDDALL GEN-2742.03636715; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures w_pha_ts1G. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRwB97XD6-31G(D,P) SDDALL GEN-2741.99155410; Eh
thumbnail.jpeg7-Oct-2019YAs(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--120.94528569; eV
thumbnail.jpeg7-Oct-2019YAs(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--273.28529870; eV
thumbnail.jpeg7-Oct-2019YSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--117.67338241; eV
thumbnail.jpeg7-Oct-2019YSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--269.54036273; eV
thumbnail.jpeg7-Oct-2019ZnS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--209.63671770; eV
thumbnail.jpeg7-Oct-2019ZnSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--173.46626492; eV