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\begin{document}

\title{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.}



\author[1]{Gregory Poskrebyshev}%
\affil[1]{ N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation}%


\vspace{-1em}



  
  \date{May 19, 2024}


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\begin{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)\selectlanguage{ngerman}±3(SE4)i of atomization reactions of considered not
reference aromatic compounds, as well as for the determination of their
values of \selectlanguage{english}?fHo((Xn)i,CORRE)+-3(SE4)i. The values of
\selectlanguage{english}?fHo((Xn)i,CORRE)MEAN+-3SEYE (\selectlanguage{english}[?]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)\selectlanguage{english}[?]3.8
kJ/mol of the calculated values of \selectlanguage{english}?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.%
\end{abstract}\selectlanguage{ngerman}%



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\textbf{Hosted file}

\verb`IJQC_Manuscript_v_01.docx`  available at \url{https://authorea.com/users/409628/articles/550266-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}

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