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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_IS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270866; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_LS_COSMO_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationDFTdef2-TZVP-2976.836700804; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_HS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
Login required31-May-2018ScGdO@C1(36652)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.26692325; Eh
thumbnail.jpeg20-Jul-2018/Cr2Mn/230 Geometry_optimizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-21.11248869; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_LS__OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP-
Login required1-Feb-2017/D3(6140)-C68 Sc3N@D3(6140)-C68Cl12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.68806614; Eh
Login required1-Feb-2017/C2(7892)-C70 Sc2S@C2(7892)-C70Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.38582430; Eh
Login required1-Feb-2017/C2v(4059)-C66 Sc2@C2v(4059)-C66H10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-22.81547605; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/PBE0_OPT Fe(qsal)2_LS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2864.279546306; Eh
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