The Corrected Values of ΔrHo(CaHbOd, a≤16) of Atomization of the Aromatic Compounds and Their Uncertainties Determined Using Several Quantum Mechanical Approaches

The empirical linear scaling dependencies between the literature (Delta H-r(o)(X-n,TAB)) and the calculated (Delta H-r(o)((X-n)(i),CALC)) values of atomization of 31 reference aromatic and related compounds (T=298.15 K), as well as their standard errors ((SE4)(i) approximately equal to (sigma(4))i, Stand.Dev.), are determined for the different quantum mechanical (QM(i)) approaches. These dependencies are compared and used for the determination of the values of Delta H-r(o)((X-n)(i),CORRE)+/- 3(SE4)(i) of atomization reactions of considered not reference aromatic compounds, as well as for the determination of their values of Delta H-f(o)((X-n)(i),CORRE)+/- 3(SE4)(i). The values of Delta H-f(o)((X-n)(i),CORRE)(MEAN)+/- 3SE(YE) (>= 99.4 % confidence interval), determined using the intersections of the 3(SE4)(i) intervals, are consistent with all QM(i) approaches and their literature values. The M06-2X/6-311++G(d,p), M08HX/6-311++G(d,p) and wB97XD/6-311++G(d,p) approaches are recommended for the achievement of accuracy (SEYE)<= 3.8 kJ/mol of the calculated values of Delta H-f(o)((X-n)(i),CORRE)(MEAN). The effects of the number of O-H groups, size and multiplicity of compounds on values of error, also studied in this work, demonstrate the limitations of using of several scaled dependencies.