Comparison of the performance of density functional methods for the description of spin states and binding energies of porphyrins

HIGHLIGHTS

• who: Pierpaolo Morgante and Roberto Peverati from the Department of Chemistry and Chemical Engineering, Florida Institute of Technology, WUniversity Blvd, Melbourne, FL, USA have published the paper: Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins, in the Journal: Molecules 2023, 28, 3487. of /2023/
• what: This work analyzes the performance of 250 electronic structure theory methods (including 240 density functional approximations) for the description of spin states and the binding properties of iron manganese and cobalt porphyrins. At the time of writing this article . . .
  

   

  

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