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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_5_A_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.53972430; 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@C82/U@C82_opt U@C82_9_B_quintetRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.54172949; Eh
Login required2-Aug-2019u2c78_1Roser, MoralesADF; 2017Geometry optimizationBLYPTZP-61.43003020; Eh
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