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QUESTDB_website/static/data/data.tex

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\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
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\newcommand{\FCI}{FCI}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\newcommand{\Val}{\mathrm{V}}
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France}
\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}}
& \multicolumn{12}{c}{Methylenecyclopropene}\\
& \multicolumn{4}{c}{\Pop} & \multicolumn{2}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\
State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV}& Th.$^c$ & Th.$^d$ & Exp.$^e$\\
$^1B_2 (\pi \ra \pis)$ &4.38&4.37&4.34& 4.32$\pm$0.03 &4.32&4.31 &4.31&4.31 &4.37 &4.13&4.36 &4.01\\
$^1B_1 (\pi \ra 3s)$ &5.65&5.66&5.66& &5.35&5.35 &5.44&5.44 &5.49 &5.32&5.44 &5.12\\
$^1A_2 (\pi \ra 3p)$ &5.97&5.98&5.98& 5.92$\pm$0.10 &5.86&5.88 &5.95&5.96 &6.00 &5.83& &\\
$^1A_1(\pi \ra \pis)$ $^f$ &6.17&6.18&6.17& 6.20$\pm$0.01 &6.15&6.15 &6.13&6.13 &6.36 & &6.13 &6.02\\
$^3B_2 (\pi \ra \pis)$ &3.50&3.50& & 3.44$\pm$0.06 &3.49&3.49$^g$&3.50&3.49 &3.66 &3.24& &\\
$^3A_1 (\pi \ra \pis)$ &4.74&4.74& & 4.67$\pm$0.10 &4.74&4.74$^g$&4.74& &4.87 &4.52& &\\
\end{tabular}