Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.

@article{Takatani2010AssessingTP,
  title={Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.},
  author={Tait Takatani and John S. Sears and C. David Sherrill},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 43},
  pages={11714-8}
}
We have systematically investigated the electronic structure of the d⁴ metal-salen complexes including the Cr(II)-, Mn(III)-, Fe(IV)-, Mo(II)-, Tc(III)-, and Ru(IV)-salen complexes. Density functional theory (DFT) has been employed, using the BP86 and B3LYP functionals, and the entire M05 and M06 suites of meta-generalized gradient functionals. These results are compared to robust complete active-space self-consistent field (CASSCF) optimized geometries and complete active-space third-order… CONTINUE READING