On the role of the imide axial ligand in the spin and oxidation state of Mn corrole and corrolazine complexes

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This dataset derived results are published in:

Manuscript title: Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.6b00194

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/[Mn(Cor)(NTs)] SingletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationDFTdef2-TZVP-2975.970596016; Eh
thumbnail.jpeg/[Mn(Cor)(NTs)] TripletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationU-DFTdef2-TZVP-2975.959964426; Eh
thumbnail.jpeg/[Mn(Cor)(NtClPh)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-3766.854550687; Eh
thumbnail.jpeg/[Mn(Cor)(NtClPh)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-3766.873792517; Eh
thumbnail.jpeg/[Mn(Cz)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2554.039630778; Eh
thumbnail.jpeg/[Mn(Cz)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2554.016150579; Eh
thumbnail.jpeg/[Mn(Cor)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2505.877805756; Eh
thumbnail.jpeg/[Mn(Cor)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2505.853231765; Eh
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