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Showing results 21 to 40 of 48 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SIII_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85950655; Eh
thumbnail.jpeg16-Jun-2017Mono-(Ester-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-42.12884089; Eh
thumbnail.jpeg16-Jun-2017Mono-(pyridyl-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-43.94516650; Eh
Login required8-May-2018/Sc3N@C80 Sc3N@C80_2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-62.44533274; Eh
thumbnail.jpeg5-Dec-2016th@c82_app1_39706Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.44428706; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr5Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49249781; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr6Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49173517; 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.jpeg5-Dec-2016/th@c82_ipr8_redox th@c82_ipr8_neutralRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.51495323; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_redox th@c82_ipr8_ox1Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.32829118; 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_UV-Vis-NIR th@c82_ipr8_UVRoser, MoralesADF; 2013; 01Single pointDFTTZP-
Login required25-Sep-2018/U@(17418)C76 U@C76_triplet_optRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-25.08741306; Eh
Login required30-Jan-2017/U@C74/U@C74_opt U@C74_1_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-23.93615062; Eh
Login required2-Jul-2021/U@C82 U@Cs(6)-C82Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.97563535; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_5_A_quintetRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.52517243; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_5_A_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.53972430; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_9_B_quintetRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.54172949; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_9_B_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.54272213; Eh