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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_LS_B3LYP_STARSaureu, SergiTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP-2485.809352116; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/PBE0_OPT Fe(qsal)2_LS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2864.279546306; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_HS_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.648840113; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-3766.854550687; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2505.853231765; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2554.016150579; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2505.877805756; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2554.039630778; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] TripletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationU-DFTdef2-TZVP-2975.959964426; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] SingletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationDFTdef2-TZVP-2975.970596016; Eh
Results 21-30 of 31 (Search time: 0.001 seconds).