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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2017/th@c82_ipr8_raman th@c82_ipr8_ramanRoser, MoralesADF; 2013; 01Single pointDFTTZP-
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 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-ipr11-10Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.98854954; 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-ipr11-3Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95098597; 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-ipr11-8Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95123433; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-9Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.94210684; Eh
thumbnail.jpeg7-May-2019Three_MIAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--1391.3746755632349; nonsi:hartree
thumbnail.jpeg7-May-2019Three_MIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4971.229641937674; nonsi:hartree
thumbnail.jpeg7-May-2019Three_MIBAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--14278.395478000648; nonsi:hartree
thumbnail.jpeg7-May-2019Three_MIIAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--1239.7165119308866; nonsi:hartree
thumbnail.jpeg7-May-2019Three_MIIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4819.618085616211; nonsi:hartree
thumbnail.jpeg29-Sep-2020TMAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-3.07820177; Eh
thumbnail.jpeg21-Oct-2020TS2-3aSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg21-Oct-2020TS2-4Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-