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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UVRoser, MoralesADF; 2013; 01Single pointDFTTZP-
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SIII_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85950655; 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 SI_optRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d,p); SDD-4002.85870815; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_redox th@c82_ipr8_neutralRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.51495323; Eh
Login required30-Jan-2017/U@C74/U@C74_opt U@C74_1_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-23.93615062; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr8Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.50297963; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_frequencies th@c82_ipr8_freqRoser, MoralesADF; 2013; 01Single point MinimumDFTTZP-
thumbnail.jpeg16-Jun-2017_cis-anti-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_ofAzmani, KhalidADF; 2016Geometry optimizationDFTTZP-46.60354464; Eh
Results 21-30 of 48 (Search time: 0.001 seconds).