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%% Sample TeX file for the HRMS Dijon 2023 abstracts
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\documentclass[11pt]{article}

\usepackage{hrms}  %% Page settings, style ... for the HRMS abstract book.

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\title{HIGHLY ACCURATE THERMOCHEMICAL PROPERTIES OF THE VINOXY RADICAL}

%% Note that \author and \address macros must be paired.
%% The names of authors must also appear IN CAPITALS.
%% The name(s) of author(s) presenting the work is(are) usually underlined.

\author{\underline{\FirstName MEGAN R. \LastName BENTLEY}}
\address{Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL, USA}

%% The \FirstName and \LastName macros are mandatory for each author
%% to make sure that the author index is properly auto-generated.
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%% Add or remove \author and \address pair(s) below to suite your needs
\author{\FirstName JAMES H. \LastName THORPE}
\address{Department of Chemistry, Southern Methodist University, Dallas, TX, USA}

\author{\FirstName PETER R. \LastName FRANKE}
\address{Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL, USA}

\author{\FirstName BRANKO \LastName RUSCIC}
\address{Chemical Science and Engineering Division, Argonne National Laboratory, Lemont, IL, USA}

\author{\FirstName JOHN F. \LastName STANTON}
\address{Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL, USA}

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%% Place below other \usepackage{ ... }, if you need other packages.
%% See http://www.tug.org/texlive/doc.html for a description of available packages.

%% The macros below will change the page head and foot.
%% Please, do not modify the content of the \fancyhead macro nor the \fancyfoot line.
\usepackage{fancyhdr}
\pagestyle{fancy}
\fancyhead[C]{{\footnotesize \textit{HRMS, 28th Colloquium, Dijon, France,
  Aug. 28 - Sept. 1, 2023}}}
\fancyfoot[C]{}
\renewcommand{\headrulewidth}{0.6pt}
\renewcommand{\footrulewidth}{0.6pt}

%% The hyperref package allows to include hyperlinks in a document.
%% See the instructions for abstract submission for more details.
%% WARNING: Make sure that this package comes LAST since it re-defines many LaTeX macros.
\usepackage[colorlinks=true,urlcolor=blue,linkcolor=blue,citecolor=blue]{hyperref}
\voffset -.65 cm

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\category {1,7}
\begin{document}

\maketitle  %% This will also build the list of author(s) and addresse(s).

%% Index macro(s): see the abstract samples and the instructions
%% Remove the %% to account for the index item(s)
\index{High-Accuracy Thermochemistry}
\index{Vinoxy}
\index{Photoionization}


%% Place the body of your abstract below.
The vinoxy radical is an important intermediate in combustion processes, yet experimental investigations face considerable challenges obtaining accurate estimates of its thermochemical quantities. As a result, computational studies account for the bulk of the Active Thermochemical Tables (ATcT) provenance for vinoxy, with the uncertainty for the ATcT enthalpy of formation lingering near 0.6 kJ/mol. Due to the large geometry change upon ionization of vinoxy, it is difficult to establish the adiabatic ionization energy experimentally. The current adiabatic ionization energy quoted by ATcT via solely computational means is over 19 kJ/mol lower than experimental determinations, accompanied by an uncertainty of 1.5 kJ/mol. 

In an attempt to reduce the ATcT uncertainties of these quantities, we apply an extended version of the HEAT model chemistry that is currently under development to the vinoxy radical and its associated cations. These treatments elucidate bond energies of small molecules containing first- and second- row atoms to within 20 cm$^{-1}$. Composite techniques provide very accurate zero-point energies for use in the thermochemical protocol and fundamental vibrational frequencies that are in excellent agreement with recent experiments. Anharmonic resonances are reanalyzed, suggesting an uncharacteristically complex CH stretching region.

\end{document}
