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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Si_freqsRoser, MoralesADF; 2017Single point MinimumDFTTZP-
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_freqsRoser, MoralesADF; 2017Single point TSDFTTZP-
Login required8-May-2018/Sc3N@C80 Sc3N@C80_2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-62.44533274; Eh
Login required25-Sep-2018/U@(17418)C76 U@C76_triplet_optRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-25.08741306; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-10Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.98854954; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-9Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.94210684; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-6Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.93636311; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-1Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.99862821; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-3Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95098597; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-8Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95123433; Eh
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