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SI.tex
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\documentclass[10pt,oneside]{article}
\usepackage[utf8]{inputenc}
\usepackage[margin=2cm]{geometry}
\usepackage{multicol}
\usepackage{booktabs}
\usepackage[version=4]{mhchem}
\usepackage{pdflscape}
\renewcommand{\arraystretch}{1.2}
\renewcommand{\thepage}{S\arabic{page}}
\renewcommand{\thesection}{S\arabic{section}}
\renewcommand{\thetable}{S\arabic{table}}
\renewcommand{\thefigure}{S\arabic{figure}}
\title{Supplementary Information}
\author{}
\date{}
\begin{document}
\maketitle
\tableofcontents
\newpage
\subsection{\ \ \ \ce{water}}
\subsubsection*{Geometries}
\begin{table}[h!]
\centering
\caption{CCSD(T)/aug-cc-pVTZ Cartesian Coordinates (Bohr)}
\begin{tabular}{llrrr}
1 & O & $-2.81164986$ & $-0.20709569$ & $ 0.00000000$ \\
2 & H & $-3.56149378$ & $ 1.44644562$ & $ 0.00000000$ \\
3 & H & $-1.00993275$ & $ 0.10611097$ & $ 0.00000000$ \\
4 & O & $ 2.67951159$ & $ 0.19768428$ & $ 0.00000000$ \\
5 & H & $ 3.33427641$ & $-0.70159571$ & $-1.43882708$ \\
6 & H & $ 3.33427641$ & $-0.70159571$ & $ 1.43882708$ \\
\end{tabular}
\end{table}
\clearpage
\subsubsection*{Frequencies}
\begin{table}[h!]
\centering
\caption{Harmonic frequencies for reference and CMA0 data targeting the CCSD(T)/aug-cc-pVTZ level of theory.}
\begin{tabular}{cccccccccc}
\toprule
& \multicolumn{9}{c}{CMA-0A} \\
& \multicolumn{9}{c}{NCs} \\
& (T)/aDZ & (T)/DZ & (T)/haDZ & (T)/haTZ & (T)/TZ & MP2/aDZ & MP2/aTZ & MP2/DZ & MP2/haDZ \\
\midrule
1 & 137.62 & 129.45 & 132.51 & 129.52 & 130.54 & 131.22 & 130.45 & 129.65 & 130.58 \\
2 & 139.22 & 169.01 & 143.14 & 144.62 & 157.02 & 146.70 & 144.03 & 167.95 & 144.74 \\
3 & 155.24 & 173.25 & 155.39 & 154.45 & 158.48 & 154.15 & 154.64 & 173.80 & 156.75 \\
4 & 184.32 & 178.19 & 184.44 & 184.85 & 181.61 & 184.82 & 184.72 & 177.80 & 183.34 \\
5 & 359.93 & 357.03 & 359.88 & 359.90 & 359.87 & 359.99 & 359.90 & 357.74 & 359.93 \\
6 & 621.14 & 614.10 & 621.28 & 621.60 & 618.59 & 620.92 & 621.57 & 613.94 & 621.69 \\
7 & 1646.60 & 1646.61 & 1646.59 & 1646.59 & 1646.67 & 1646.60 & 1646.59 & 1646.60 & 1646.59 \\
8 & 1667.65 & 1667.52 & 1667.63 & 1667.60 & 1667.62 & 1667.61 & 1667.62 & 1667.52 & 1667.58 \\
9 & 3731.11 & 3732.70 & 3731.07 & 3731.05 & 3731.11 & 3731.11 & 3731.05 & 3732.18 & 3731.06 \\
10 & 3805.40 & 3805.41 & 3805.40 & 3805.39 & 3805.37 & 3805.41 & 3805.39 & 3805.36 & 3805.41 \\
11 & 3891.22 & 3889.69 & 3891.27 & 3891.29 & 3891.22 & 3891.21 & 3891.30 & 3890.25 & 3891.26 \\
12 & 3911.09 & 3911.10 & 3911.09 & 3911.09 & 3911.14 & 3911.09 & 3911.09 & 3911.10 & 3911.13 \\
\bottomrule
\end{tabular}
\end{table}
\begin{table}[h!]
\centering
\caption{Harmonic frequencies for reference and CMA0 data targeting the CCSD(T)/aug-cc-pVTZ level of theory.}
\begin{tabular}{cccc}
\toprule
& \multicolumn{2}{c}{CMA-0A} \\
& \multicolumn{2}{c}{NCs} \\
& MP2/haTZ & MP2/TZ \\
\midrule
1 & 130.05 & 130.37 \\
2 & 144.95 & 155.83 \\
3 & 153.73 & 158.51 \\
4 & 184.99 & 181.49 \\
5 & 359.90 & 359.87 \\
6 & 621.58 & 618.83 \\
7 & 1646.59 & 1646.67 \\
8 & 1667.62 & 1667.67 \\
9 & 3731.06 & 3731.12 \\
10 & 3805.38 & 3805.34 \\
11 & 3891.29 & 3891.22 \\
12 & 3911.09 & 3911.15 \\
\bottomrule
\end{tabular}
\end{table}
\clearpage
\subsubsection*{Natural Internal Coordinates}
\begin{table}[h!]
\centering
\caption{Symmetrized, unnormalized natural internal coordinates for \ce{water}.}
\small
\begin{tabular}{ll}
1 & $r_{1,2} + r_{1,3}$ \\
2 & $r_{1,2} - r_{1,3}$ \\
3 & $r_{4,5} + r_{4,6}$ \\
4 & $r_{4,5} - r_{4,6}$ \\
5 & $r_{3,4}$ \\
6 & $\phi_{5,4,6}$ \\
7 & $\phi_{2,1,3}$ \\
8 & $\phi_{1,3,4}$ \\
9 & $\phi_{3,4,5 6}$ \\
10 & $\tau_{1,3,4,5 6}$ \\
11 & $\tau_{2 3,1,3,4}$ \\
12 & $\tau_{5,5 6,4,3}$ \\
\end{tabular}
\end{table}
\clearpage
\end{document}