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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Jul-2018/Cr2Fe/Exp CASSCF_14_13_S=6Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Fe/Exp sewardSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg20-Jul-2018/Cr2Mn/230 Geometry_optimizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-21.11248869; Eh
thumbnail.jpeg20-Jul-2018/Cr2Mn/Exp CASSCF_13_13Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Mn/Exp sewardSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg20-Jul-2018/Cr2Ni/230 CASSCF_10_10_S=1Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Ni/230 Geometry_optimizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-20.96003827; Eh
thumbnail.jpeg20-Jul-2018/Cr2Ni/230 sewardSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg20-Jul-2018/Cr2Ni/Exp CASSCF_10_10_S=1Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Ni/Exp sewardSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg20-Jul-2018/Cr2Zn/230 CASSCF_S=0Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Zn/230 Geometry_OptizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-20.83346606; Eh
thumbnail.jpeg20-Jul-2018/Cr2Zn/230 sewardSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg20-Jul-2018/Cr2Zn/Exp CASSCF_S=0Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Zn/Exp CASSCF_S=4Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/Cr2Zn/Exp sewardSpivak, MarianoMolcas; 8.0Single point---
Login required1-Feb-2017/Cs(10528)-C72 Sc2C@Cs(10528)-C72F8Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-24.91141863; Eh
Login required1-Feb-2017/Cs(10528)-C72 Sc2O@Cs(10528)-C72H8Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-24.99810748; Eh
Login required1-Feb-2017/Cs(39663)-C82 Y3N@Cs(39663)-C82F2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-27.67180303; Eh
Login required1-Feb-2017/Cs(51365)-C84 Y3N@Cs(51365)-C84F2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-28.32997267; Eh