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

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 117; no. 23; pp. 4945 - 4955
• Main Authors: Shil, Suranjan, Bhattacharya, Debojit, Sarkar, Sonali, Misra, Anirban
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 13.06.2013
• Subjects: Atomic and molecular physics; Benchmarking; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Computation; Coordination compounds; Density; Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Functionals; Heat of formation; Hot Temperature; Ionization potentials; Ionization potentials, electron affinities, molecular core binding energy; Mathematical analysis; Molecular properties and interactions with photons; Organometallic Compounds - chemical synthesis; Organometallic Compounds - chemistry; Physics; Properties of molecules and molecular ions; Quantum Theory; Transition Elements - chemistry; Theoretical study; Density functional method; Ionization potential; Transition element complexes; Correlation energy; Heat of formation
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp400397r

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.