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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required2-Aug-2019u2c78_1Roser, MoralesADF; 2017Geometry optimizationBLYPTZP-61.43003020; 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-ipr11-8Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95123433; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_freqsRoser, MoralesADF; 2017Single point TSDFTTZP-
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-ipr11-2Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.96145090; 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-ipr11-3Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95098597; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_neutralRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.41488913; Eh
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