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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/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_HS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
1-Apr-2016Chapter 5 Supporting InformationSaureu, Sergi--------
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_4/B3LYP_STAR_OPT Fe(sal2trien)_HS_OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP-
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_IS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2724.843500153; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_IS_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.624648554; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYPSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113887941; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/PBE0_OPT Fe(qsal)2_IS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimization TSU-DFTdef2-TZVP-2864.258874143; Eh
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