THE DETERMINATION OF CONSISTENT AND ACCURATE VALUES OF rHo(CaHbOd, a ≤
16) OF ATOMIZATION OF THE AROMATIC COMPOUNDS BY THE SIMULTANEOUS USE OF
THE EMPIRICALLY CORRECTED RESULTS AND UNCERTAINTIES OF SEVERAL QUANTUM
MECHANICAL APPROACHES.
Abstract
The empirical linear scaling dependencies between the literature
(rHo(Xn,TAB)) and the calculated (rHo((Xn)i,CALC)) values of
atomization of 31 reference aromatic and related compounds (T=298.15K),
as well as their standard errors ((SE4)i(4)i, Stand.Dev.), are
determined for the different quantum mechanical (QMi) approaches. These
dependencies are compared and used for the determination of the values
of rHo((Xn)i,CORRE)±3(SE4)i of atomization reactions of considered not
reference aromatic compounds, as well as for the determination of their
values of fHo((Xn)i,CORRE)±3(SE4)i. The values of
fHo((Xn)i,CORRE)MEAN±3SEYE (≥99.4% confidence interval), determined
using the intersections of the 3(SE4)i intervals, are consistent with
all QMi 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 fHo((Xn)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.
