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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Dec-2016/Al6Cr6_models/Cr3_2_1 Cr3_2_1aBandeira, NunoADF; 2013; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=1 Triangular_S=1Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg21-Oct-2016/Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2Bandeira, NunoADF; 2013; 01Single pointDFTDZP; TZP-
thumbnail.jpeg21-Oct-2016/Fe13/Fe13_oxo_CF3CO2(-) BS_1_S=55_2Bandeira, NunoADF; 2014Single pointDFTTZP; DZP-
thumbnail.jpeg13-Dec-2016positivemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_optBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg13-Dec-2016fullcapsule_CH3COOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_BMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
Results 1-10 of 389 (Search time: 0.001 seconds).