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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required25-Sep-2018/U@(17418)C76 U@C76_triplet_optRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-25.08741306; Eh
Login required8-May-2018/Sc3N@C80 Sc3N@C80_2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-62.44533274; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_redox th@c82_ipr8_red1Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.64697629; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_redox th@c82_ipr8_ox1Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.32829118; Eh
thumbnail.jpeg5-Dec-2016th@c82_app1_39706Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.44428706; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr6Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49173517; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr5Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49249781; Eh
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
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