Performance of the Widely Used Minnesota Density Functionals
for the Prediction of Heat of Formations, Ionization Potentials of
Some Benchmarked First Row Transition Metal Complexes
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Abstract
We
have computed and investigated the performance of Minnesota
density functionals especially the M05, M06, and M08 suite of complementary
density functionals for the prediction of the heat of formations (HOFs)
and the ionization potentials (IPs) of various benchmark complexes
containing nine different first row transition metals. The eight functionals
of M0X family, namely, the M05, M05-2X, M06-L, M06, M06-2X, M06-HF,
M08-SO, and M08-HX are taken for the computation of the above-mentioned
physical properties of such metal complexes along with popular Los
Alamos National Laboratory 2 double-ζ (LANL2DZ) basis set. Total
54 benchmark systems are taken for HOF calculation, whereas the 47
systems among these benchmark complexes are chosen for the calculation
of IPs because of lack of experimental results on rest of the seven
systems. The computed values of HOFs and IPs are compared with the
experimental results obtained from the literature. The deviation of
these computed values from the actual experimental results is calculated
for each eight different M0X functionals to judge their performances
in evaluating these properties. Finally, a clear relationship between
the exchange correlation energy of eight M0X functionals and their
efficiency are made to predict the different physical properties