Browsing by Subject Geometry optimization

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Showing results 1 to 4 of 4
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SI_optRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d,p); SDD-4002.85870815; Eh
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SI_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85874846; Eh
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SIII_optRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d,p); SDD-4002.85870815; Eh
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SIII_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85950655; Eh