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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270489; 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_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_HS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2724.821617990; Eh
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_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYPSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270706; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYPSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.091091909; 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_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_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_TPSShSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_CAM-B3LYPSaureu, SergiOrca; 3.0.1; RELEASESingle pointUKSdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(acpa)2_LS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(acpa)2_HS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(sal2trien)_LS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(sal2trien)_HS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(pap)2_LS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(pap)2_HS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(qsal)2_HS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/TD-DFT Fe(qsal)2_LS_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASESingle pointTDDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/PBE0_OPT Fe(qsal)2_HS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2864.285826012; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/PBE0_OPT Fe(qsal)2_LS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2864.279546306; Eh