Chemical Physics Letters, Vol.460, No.1-3, 336-338, 2008
Exchange coupling constants using density functional theory: The M0X suite
The recently proposed suite of hybrid and non-hybrid meta-GGA functionals M0X has been employed to calculated the exchange coupling constants of dinuclear transition metals complexes. The results indicate that the hybrid M05 and M06 functionals provide excellent values with similar accuracy than the best functionals previously tested. (C) 2008 Elsevier B.V. All rights reserved.