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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Dec-2018V18_12-6_OPTNotario, AlmudenaADF; 2016Geometry optimizationDFTTZP-19.08635647; Eh
Login required13-Dec-2018V18_10-8_OPTNotario, AlmudenaADF; 2016Geometry optimizationDFTTZP-18.76280887; Eh
Login required13-Dec-2018V18_8-10_OPTNotario, AlmudenaADF; 2016Geometry optimizationDFTTZP-18.38877688; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_HS_COSMO_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.840105953; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_LS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
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_4/B3LYP_STAR_OPT Fe(qsal)2_HS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_IS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
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_HS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2864.285826012; Eh
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