Becke-Perdew functional, hydrogen

DFT calculations with Becke-Perdew exchange-correlation functional were carried out for all the reaction intermediates present in the catalytic cycle of polar copolymerization, based on the simplified diimine catalyst in which the bulky diimine substituents were replaced by hydrogen atoms (model catalyst NAN-M+, NAN = -N(Ar)-CR-CR-N(Ar)- R=H, Ar=H, M=Ni, Pd). Some of the calculations, for the most important structures, were repeated using the real catalyst, containing bulky diimine substituents [real catalyst Ar=C6H3(o- -Pr)2, R=CH3],... 

Triple-5 + polarization on heavy atoms, double- + polarization on hydrogen atoms. Gradient-corrected Becke exchange and Perdew correlation functionals used perturbatively with self-consistent Vosko-Wilk-Nusair LSDA densities. 

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