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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STARSaureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2485.798795500; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_HS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2764.175064147; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2764.091092259; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_LS_B3LYP_STARSaureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2485.809352116; Eh
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