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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_(TS-3Bbeta)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07668228; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43121695; Eh
thumbnail.jpeg21-Oct-2020TSaldSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGENECP-
thumbnail.jpeg7-May-2019Two_MIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4184.239268424509; nonsi:hartree
thumbnail.jpeg7-May-2019Two_MIBAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--13491.40253387333; nonsi:hartree
thumbnail.jpeg7-May-2019Two_MIIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4184.284151457825; nonsi:hartree
Login required17-Jul-2020/U2C U2C@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.08700361; Eh
Login required2-Aug-2019u2c78_1Roser, MoralesADF; 2017Geometry optimizationBLYPTZP-61.43003020; Eh
Login required17-Jul-2020/U2N U2N@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.20689102; Eh
Login required21-Jul-2020/U2N_complex/U2N_anion U2N_anionRosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-50.35258961; Eh
Login required21-Jul-2020/U2N_complex/U2N_cation U2N_cationRosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-50.11521345; Eh
Login required21-Jul-2020/U2N_complex/U2N_neutral U2N_neutralRosello, YannickADF; 2019; 302Geometry optimizationPBE0 == Not Default ==TZP-50.32921776; Eh
Login required17-Jul-2020/U2O U2O_@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.20251251; Eh
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