\documentclass[journal=jctcce,manuscript=article,layout=traditional]{achemso}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,hyperref,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable}
\usepackage[version=4]{mhchem}


\newcommand{\alert}[1]{\textcolor{red}{#1}}
\newcommand{\mc}{\multicolumn}
\newcommand{\mcc}[1]{\multicolumn{1}{c}{#1}}
\newcommand{\mr}{\multirow}

\newcommand{\EFCI}{E_\text{FCI}}
\newcommand{\EexCI}{E_\text{exCI}}
\newcommand{\EsCI}{E_\text{sCI}}
\newcommand{\EPT}{E_\text{PT2}}
\newcommand{\PsisCI}{\Psi_\text{sCI}}
\newcommand{\Ndet}{N_\text{det}}

\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \rightarrow #6)$}
\newcommand{\pis}{\pi^\star}
\newcommand{\si}{\sigma}
\newcommand{\sis}{\sigma^\star}

% methods
\newcommand{\TDDFT}{TD-DFT}
\newcommand{\CASSCF}{CASSCF}
\newcommand{\CASPT}{CASPT2}
\newcommand{\ADC}[1]{ADC(#1)}
\newcommand{\CC}[1]{CC#1}
\newcommand{\CCSD}{CCSD}
\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\FCI}{FCI}

% basis
\newcommand{\Pop}{6-31+G(d)}
\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z}

% units
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}

\newcommand{\SI}{Supporting Information}

\setcounter{table}{0}
\setcounter{figure}{0}
\setcounter{page}{1}
\setcounter{equation}{0}
\renewcommand{\thepage}{S\arabic{page}}
\renewcommand{\thefigure}{S\arabic{figure}}
\renewcommand{\theequation}{S\arabic{equation}}
\renewcommand{\thetable}{S\arabic{table}}
\renewcommand{\thesection}{S\arabic{section}}

\renewcommand\floatpagefraction{.99}
\renewcommand\topfraction{.99}
\renewcommand\bottomfraction{.99}
\renewcommand\textfraction{.01}   

% addresses
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\newcommand{\CEISAM}{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}
\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}

\title{Highly-Accurate Reference Excitation Energies and Benchmarks: Medium Size Molecules\\Supporting Information}

\author{Pierre-Fran{\c c}ois Loos}
	\email{loos@irsamc.ups-tlse.fr}
	\affiliation[LCPQ, Toulouse]{\LCPQ}
\author{Filippo Lipparini}
	\affiliation[DC, Pisa]{\Pisa}    
	\email{filippo.lipparini@unipi.it}
\author{Martial Boggio-Pasqua}
	\affiliation[LCPQ, Toulouse]{\LCPQ}
\author{Anthony Scemama}
	\affiliation[LCPQ, Toulouse]{\LCPQ}
\author{Denis Jacquemin}
	\email{Denis.Jacquemin@univ-nantes.fr}
	\affiliation[UN, Nantes]{\CEISAM}    

\begin{document}

\clearpage

\section{Basis set and frozen-core effects}

\subsection{CC3}

\subsubsection{Cyanoacetylene, cyanogen, and diacetylene}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies of cyanoacetylene, cyanogen, and diacetylene using various atomic basis sets. 
FC stands for frozen core. All values are in eV.} 
\label{Table-S1}
  \begin{small}
\begin{tabular}{l|cccccccc}
\hline 
				& {\Pop} & {\AVDZ} & {\AVTZ} 		& \multicolumn{2}{c}{\AVQZ} 	& \multicolumn{2}{c}{\DAVQZ} & {\AVFZ} \\
				& FC		& FC		&FC			& FC 	& Full			& FC 	& Full			& FC 	\\
\hline
				& \multicolumn{8}{c}{Cyanoacetylene} \\
\hline
$^1\Sigma^-$ 		&6.02	&5.92	&5.80	&5.79	&5.79	&5.79	&5.79	&5.79	\\
$^1\Delta$ 		&6.29	&6.17	&6.08	&6.06	&6.07	&6.06	&6.07	&6.06	\\
$^3\Sigma^+$		&4.44	&4.43	&4.45	&4.46	&4.46	&4.46	&4.46	&4.47	\\
$^3\Delta$ 		&5.35	&5.28	&5.22	&5.22	&5.21	&5.22	&5.21	&5.22	\\
\hline
				& \multicolumn{8}{c}{Cyanogen} \\
\hline
$^1\Sigma_u^-$ 	&6.62	&6.52	&6.39	&6.38	&6.38	&6.38	&6.38	&6.38	\\
$^1\Delta_u$ 		&6.88	&6.77	&6.66	&6.64	&6.65	&6.64	&6.65	&6.64	\\
$^3\Sigma_u^+$	&4.92	&4.89	&4.90	&4.91	&4.91	&4.91	&4.91	&4.92	\\
$^1\Sigma_u^-$[F]	&5.27	&5.19	&5.06	&5.05	&5.05	&5.05	&5.05	&5.04	\\
\hline
				& \multicolumn{8}{c}{Diacetylene} \\
\hline
$^1\Sigma_u^-$ 	&5.57	&5.44	&5.34	&5.33	&5.34	&5.33	&5.34	&5.33	\\
$^1\Delta_u$ 		&5.83	&5.69	&5.61	&5.60	&5.60	&5.60	&5.60	&5.60	\\
$^3\Sigma_u^+$	&4.07	&4.06	&4.08	&4.10	&4.09	&4.10	&4.09	&4.11	\\
$^3\Delta_u$ 		&4.93	&4.86	&4.80	&4.80	&4.80	&4.80	&4.80	&4.80	\\
\hline
 \end{tabular}
  \end{small}
\end{table}
\clearpage

\subsubsection{Cyclopropenone, cyclopropenethione, and methylenecyclopropene}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies of cyclopropenone, cyclopropenethione, and methylenecyclopropene using various atomic basis sets. 
FC stands for frozen core. All values are in eV.} 
\label{Table-S2}
  \begin{small}
\begin{tabular}{l|ccccccc}
\hline 
				& {\Pop} & {\AVDZ} & {\AVTZ} 		& \multicolumn{2}{c}{\AVQZ} 	&{\DAVQZ} & {\AVFZ} \ \\
				& FC		& FC		&FC			& FC 	& Full			& FC 	  & FC \\	
\hline
				& \multicolumn{7}{c}{Cyclopropenone} \\
\hline
$^1B_1 (n \rightarrow \pi^\star)$		&4.32	&4.22	&4.21	&4.23	&4.22&	4.23	&	4.23\\%				4.23 en 5Z
$^1A_2 (n \rightarrow \pi^\star)$		&5.68	&5.59	&5.57	&5.58	&5.57&	5.58	&	5.58\\%				5.58 en 5Z
$^1B_2 (n \rightarrow 3s)$			&6.39	&6.21	&6.32	&6.37	&6.38&	6.36	&	\hl{xxx}\\%
$^1B_2 (\pi \rightarrow \pi^\star)$		&6.70	&6.56	&6.54	&6.56	&6.56&	6.56 &	\hl{xxx}\\%
$^1B_2 (n \rightarrow 3p)$			&6.92	&6.88	&6.96	&6.99	&7.00&	6.96 &	\hl{xxx}\\%
$^1A_1 (n \rightarrow 3p)$			&7.00	&6.88	&7.00	&7.05	&7.06&	7.03 & 	7.06\\%To be looked at 	7.06 en 5Z
$^1A_1 (\pi \rightarrow \pi^\star)$		&8.51	&8.32	&8.28	&8.28	&8.28&	8.22 & 	8.26\\%To be looked at 	8.26 en 5Z
$^3B_1 (n \rightarrow \pi^\star)$		&4.02	&3.90	&3.91	&3.93	&3.92&	3.93 & 	\hl{xxx}\\%				N043, ~3.94, proche
$^3B_2 (\pi \rightarrow \pi^\star)$		&4.92	&4.90	&4.89	&4.91	&4.90&	4.91 &	\hl{xxx} \\%
$^3A_2 (n \rightarrow \pi^\star)$		&5.48	&5.38	&5.37	&5.39	&5.37&	5.39 &	\hl{xxx}\\%
$^3A_1 (\pi \rightarrow \pi^\star)$		&6.89	&6.79	&6.83	&6.84	&6.83&	6.84 & 	6.85\\%				6.85 en 57
\hline
				& \multicolumn{7}{c}{Cyclopropenethione} \\
\hline
$^1A_2 (n \rightarrow \pi^\star)$		&3.46	&3.47	&3.43	&3.44	&3.42&	3.44 \\
$^1B_1 (n \rightarrow \pi^\star)$		&3.45	&3.42	&3.43	&3.45	&3.43&	3.45	\\
$^1B_2 (\pi \rightarrow \pi^\star)$		&4.67	&4.66	&4.64	&4.66	&4.64&	4.66 \\
$^1B_2 (n \rightarrow 3s)$			&5.26	&5.23	&5.34	&5.39	&5.39&	5.38 \\
$^1A_1 (\pi \rightarrow \pi^\star)$		&5.53	&5.52	&5.49	&5.49	&5.48&	5.49 \\
$^1B_2 (n \rightarrow 3p)$			&5.83	&5.86	&5.93	&5.95	&5.95&	5.91 \\%$^a$, mais les autres aussi !!
$^3A_2 (n \rightarrow \pi^\star)$		&3.33	&3.34	&3.31	&3.31	&3.29&	3.31 \\ 
$^3B_1 (n \rightarrow \pi^\star)$		&3.34	&3.30	&3.31	&3.34	&3.32&	3.34 \\
$^3B_2 (\pi \rightarrow \pi^\star)$		&4.01	&4.03	&4.02	&4.04	&4.03&	4.04 \\
$^3A_1 (\pi \rightarrow \pi^\star)$		&4.06	&4.09	&4.03	&4.04	&4.02&	4.04 \\
\hline
				& \multicolumn{7}{c}{Methylenecyclopropene} \\
\hline
$^1B_2 (\pi \rightarrow \pi^\star)$		&4.38	&4.32	&4.31	&4.31	&4.31&	4.31 \\
$^1B_1 (\pi \rightarrow \sigma^\star)$	&5.65	&5.35	&5.44	&5.47	&5.48&	5.46\\
$^1A_2 (\pi \rightarrow 3p)$			&5.97	&5.86	&5.95	&5.98	&5.99&	5.96\\
$^1A_1 (\pi \rightarrow \pi^\star)$		&6.17	&6.15	&6.13	&6.09	&6.10&	5.98\\%<= Stong mixing	
$^3B_2 (\pi \rightarrow \pi^\star)$		&3.50	&3.49	&3.50	&3.50	&3.50&	3.50\\
$^3A_1 (\pi \rightarrow \pi^\star)$		&4.74	&4.74	&4.74	&4.75	&4.74&	4.74\\
\hline
 \end{tabular}
\begin{flushleft}
%$^a${Significant mixing.}
\end{flushleft}
 \end{small}
 
\end{table}

\clearpage


\subsubsection{Acrolein, butadiene, and glyoxal}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies of acrolein, butadiene, and glyoxal using various atomic basis sets. 
FC stands for frozen core. All values are in eV.} 
\label{Table-S3}
  \begin{small}
\begin{tabular}{l|cccccc}
\hline 
				& {\Pop} & {\AVDZ} & {\AVTZ} 		& \multicolumn{2}{c}{\AVQZ} 	&{\DAVQZ} \\
				& FC		& FC		&FC			& FC 	& Full			& FC 	 \\	
\hline
				& \multicolumn{6}{c}{Acrolein} \\
\hline
$^1A'' (n \rightarrow \pi^\star)$			&3.83	&3.77	&3.74	&3.75	&3.74\\
$^1A' (\pi \rightarrow \pi^\star)$			&6.83	&6.67	&6.65	&6.65	&6.65\\
$^1A'' (n \rightarrow \pi^\star)$			&6.94	&6.75	&6.75	&6.77	&6.76\\
$^1A' (n \rightarrow 3s)$				&7.22	&6.99	&7.07	&7.11	&7.11\\		
$^3A'' (n \rightarrow \pi^\star)$			&3.55	&3.47	&3.46	&3.47	&3.46\\
$^3A' (\pi \rightarrow \pi^\star)$			&3.94	&3.95	&3.94	&3.95	&3.94\\
$^3A' (\pi \rightarrow \pi^\star)$			&6.25	&6.22	&6.19	&6.20	&6.19\\
$^3A'' (\pi \rightarrow 3s)$				&6.81	&6.60	&6.61	&6.63	&6.62\\
\hline
				& \multicolumn{6}{c}{Butadiene} \\
\hline
$^1B_u  (\pi \rightarrow \pi^\star)$		&6.41	&6.25	&6.22	&6.21	&6.22\\
$^1B_g (\pi \rightarrow 3s)$			&6.53	&6.26	&6.33	&6.35	&6.36\\
$^1A_g  (\pi \rightarrow \pi^\star)$		&6.73	&6.68	&6.67	&6.67	&6.67&	6.67\\
$^1A_u (\pi \rightarrow 3p)$			&6.87	&6.57	&6.64	&6.66	&6.67\\
$^1A_u (\pi \rightarrow 3p)$			&6.93	&6.73	&6.80	&6.82	&6.83\\
$^1B_u (\pi \rightarrow 3p)$			&7.98	&7.86	&7.68	&7.54	&7.55\\
$^3B_u (\pi \rightarrow \pi^\star)$		&3.35	&3.36	&3.36	&3.37	&3.36\\
$^3A_g (\pi \rightarrow \pi^\star)$		&5.22	&5.21	&5.20	&5.21	&5.20\\
$^3B_g (\pi \rightarrow 3s)$			&6.46	&6.20	&6.28	&6.30	&6.31\\
\hline
				& \multicolumn{6}{c}{Glyoxal} \\
\hline
$^1A_u (n \rightarrow \pi^\star)$		&2.94	&2.90	&2.88	&2.88	&2.87&	2.88\\
$^1B_g (n \rightarrow \pi^\star)$		&4.34	&4.30	&4.27	&4.27	&4.27&	4.27\\
$^1A_g (n,n  \rightarrow \pi^\star,\pi^\star)$&6.74	&6.70	&6.76	&6.76	&6.74&	6.76\\
$^1B_g (n \rightarrow \pi^\star)$		&6.81	&6.59	&6.58	&6.59	&6.58&	6.58\\
$^1B_u (n \rightarrow3p)$				&7.72	&7.55	&7.67	&7.72	&7.73&	7.72\\
$^3A_u (n \rightarrow \pi^\star)$		&2.55	&2.49	&2.49	&2.49	&2.49&	2.49\\
$^3B_g (n \rightarrow \pi^\star)$		&3.97	&3.91	&3.90	&3.91	&3.90&	3.91\\
$^3B_u (\pi \rightarrow \pi^\star)$		&5.22	&5.20	&5.17	&5.18	&5.17&	5.18\\
$^3A_g (\pi \rightarrow \pi^\star)$		&6.35	&6.34	&6.30	&6.31	&6.30&	6.31\\
\hline
 \end{tabular}
  \end{small}
\end{table}

\clearpage


\subsubsection{Acetone, cyanoformaldehyde, isobutene, propynal, thioacetone, and thiopropynal}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies of acetone, cyanoformaldehyde, isobutene, propynal, thioacetone, and thiopropynal using various atomic basis sets. 
FC stands for frozen core. All values are in eV.} 
\label{Table-S4}
  \begin{small}
\begin{tabular}{l|cccccc}
\hline 
				& {\Pop} & {\AVDZ} & {\AVTZ} 		& \multicolumn{2}{c}{\AVQZ} 	&{\DAVQZ} \\
				& FC		& FC		&FC			& FC 	& Full			 & FC\\	
\hline
				& \multicolumn{5}{c}{Acetone} \\
\hline
$^1A_2 (n \rightarrow \pi^\star)$		&4.55	&4.50	&4.48	&4.49	&4.48\\
$^1B_2 (n \rightarrow 3s)$			&6.65	&6.31	&6.43	&6.48	&6.49\\
$^1A_2 (n \rightarrow 3p)$			&7.83	&7.37	&7.45	&7.48	&7.49\\
$^1A_1 (n \rightarrow 3p)$			&7.81	&7.39	&7.48	&7.52	&7.53\\
$^1B_2 (n \rightarrow 3p)$			&7.87	&7.56	&7.59	&7.60	&7.61\\
$^3A_2 (n \rightarrow \pi^\star)$		&4.21	&4.16	&4.15	&4.17	&4.16\\
$^3A_1 (\pi \rightarrow \pi^\star)$		&6.32	&6.31	&6.28	&6.30	&6.28\\
\hline
				& \multicolumn{5}{c}{Cyanoformaldehyde} \\
\hline
$^1A'' (n \rightarrow \pi^\star)$			&3.91	&3.86	&3.83	&3.84	&3.83	&3.84\\
$^1A'' (\pi \rightarrow \pi^\star)$			&6.64	&6.51	&6.42	&6.41	&6.41	&6.41\\
$^3A'' (n \rightarrow \pi^\star)$			&3.53	&3.47	&3.46	&3.47	&3.46	&3.47\\
$^3A' (\pi \rightarrow \pi^\star)$			&5.07	&5.03	&5.01	&5.02	&5.01	&5.02\\
\hline
				& \multicolumn{5}{c}{Isobutene} \\
\hline
$^1B_1 (\pi \rightarrow 3s)$			&6.77	&6.39	&6.45	&6.47	&\\
$^1A_1 (\pi \rightarrow 3p)$			&7.16	&7.00	&7.00	&6.99	&\\
$^3A_1 (\pi \rightarrow \pi^\star)$		&4.52	&4.54	&4.53	&4.54	&\\
\hline
				& \multicolumn{5}{c}{Propynal} \\
\hline
$^1A'' (n \rightarrow \pi^\star)$			&3.90	&3.85	&3.82	&3.83	&3.82	&3.83\\
$^1A'' (\pi \rightarrow \pi^\star)$			&5.69	&5.59	&5.51	&5.50	&5.50	&5.50\\
$^3A'' (n \rightarrow \pi^\star)$			&3.56	&3.50	&3.49	&3.50	&3.49	&\hl{xxx}\\
$^3A' (\pi \rightarrow \pi^\star)$			&4.46	&4.40	&4.43	&4.44	&4.43	&4.44\\
\hline
				& \multicolumn{5}{c}{Thioacetone} \\
\hline
$^1A_2 (n \rightarrow \pi^\star)$		&2.58	&2.59	&2.55	&2.56	&\\
$^1B_2 (n \rightarrow 4s)$			&5.65	&5.44	&5.55	&5.60	&\\
$^1A_1 (\pi \rightarrow \pi^\star)$		&6.09	&5.97	&5.90	&5.88	&\\
$^1A_1 (n \rightarrow 4p)$			&6.95	&6.54	&6.61	&6.64	&\\
$^1B_2 (n \rightarrow 4p)$			&6.59	&6.45	&6.51	&6.52	&\\
$^3A_2 (n \rightarrow \pi^\star)$		&2.36	&2.36	&2.34	&2.35	&\\
$^3A_1 (\pi \rightarrow \pi^\star)$		s&3.45	&3.51	&3.46	&3.47	&\\
\hline
				& \multicolumn{5}{c}{Thiopropynal} \\
\hline
$^1A''  (n \rightarrow \pi^\star)$			&2.09	&2.09	&2.05	&2.06	&2.04\\
$^3A''   (n \rightarrow \pi^\star)$			&1.84	&1.83	&1.81	&1.82	&\hl{xxx}\\
\hline	
\end{tabular}
\end{small}
\end{table}


\clearpage

\subsection{Multi-reference results}

\subsubsection{Cyanoacetylene, cyanogen, and diacetylene}

\begin{table}[htp]
\caption{\small Vertical transition energies of cyanoacetylene, cyanogen, and diacetylene using various atomic basis sets and
multi-reference methods.  All values are in eV and have been obtained with within the FC approximation.  The CASPT2 calculations
are performed with a level shift of 0.3 and a IPEA of 0.25. Pop, AVDZ, AVTZ, and AVQZ respectively stand for  {\Pop}, {\AVDZ}, 
{\AVTZ}, and {\AVQZ}.	} 
\label{Table-S1b}
  \begin{footnotesize}
\begin{tabular}{l|cccccccccccc}
\hline 
				& \multicolumn{4}{c}{CASPT2(8,8)} & \multicolumn{4}{c}{PC-NEVPT2(8,8)} & \multicolumn{4}{c}{SC-NEVPT2(8,8)} \\
				& Pop &AVDZ & AVTZ & AVQZ	& Pop &AVDZ & AVTZ & AVQZ& Pop &AVDZ & AVTZ & AVQZ	\\
\hline
				& \multicolumn{12}{c}{Cyanoacetylene} \\
\hline
$^1\Sigma^-$ 		&	& 6.00 & 5.86	&	&	& 5.93 & 5.78 & 	& 	& 5.98 & 5.83 & 	\\
$^1\Delta$ 		&	& 6.26 & 6.13	&	&	& 6.22 & 6.10 &		&	& 6.27 & 6.14 & 	\\
$^3\Sigma^+$		&	& 4.47 & 4.45 	&	&	& 4.46 & 4.45 &		&	& 4.51 & 4.49 &		\\
$^3\Delta$ 		&	& 5.30 & 5.21 	&	&	& 5.28 & 5.19 &		&	& 5.31 & 5.23 &		\\
\hline
				& \multicolumn{12}{c}{Cyanogen} \\
\hline
$^1\Sigma_u^-$ 	& 6.63 & 6.56 & 6.40 & 6.37 & 6.56 & 6.49 & 6.32 & 6.29 & 6.61 & 6.54 & 6.37 & 6.34 \\
$^1\Delta_u$ 		& 6.93 & 6.84 & 6.70 & 6.66 & 6.91 & 6.81 & 6.66 & 6.63 & 6.95 & 6.86 & 6.71 & 6.68 \\
$^3\Sigma_u^+$	& 4.91 & 4.89 & 4.86 & 4.86 & 4.92 & 4.91 & 4.88 & 4.89 & 4.96 & 4.95 & 4.92 & 4.93  \\
$^1\Sigma_u^-$[F]	&	   & 5.23 & 5.07 &	    &         & 5.14 & 4.97 & 	       &         & 5.17 & 5.01 &           \\
\hline
				& \multicolumn{12}{c}{Diacetylene} \\
\hline
$^1\Sigma_u^-$ 	&	& 5.56 & 5.43	&	&	& 5.47 & 5.33 & 	& 	& 5.53 & 5.39 & 	\\
$^1\Delta_u$ 		&	& 5.80 & 5.68	&	&	& 5.73 & 5.61 &		&	& 5.78 & 5.67 & 	\\
$^3\Sigma_u^+$	&	& 4.12 & 4.11 	&	&	& 4.09 & 4.08 &		&	& 4.14 & 4.13 &		\\
$^3\Delta_u$ 		&	& 4.89 & 4.81 	&	&	& 4.86 & 4.78 &		&	& 4.90 & 4.82 &		\\
\hline
 \end{tabular}
  \end{footnotesize}
\end{table}

\clearpage

\section{Geometries}

Below are given the cartesian coordinates of the compounds investigated in this study. 
These are provided in atomic units (bohr) and they have been obtained at the \CC{3}(full)/{\AVTZ} level of theory.

\subsection{Acetone}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            0.18807702
C    0.00000000            2.42007545           -1.31764698
C    0.00000000           -2.42007545           -1.31764698
O    0.00000000            0.00000000            2.48269094
H    0.00000000            4.03690733           -0.05185132
H    0.00000000           -4.03690733           -0.05185132
H    1.66061256            2.48420530           -2.53995285
H   -1.66061256            2.48420530           -2.53995285 
H    1.66061256           -2.48420530           -2.53995285
H   -1.66061256           -2.48420530           -2.53995285   
\end{verbatim}
\end{singlespace}


\subsection{Acrolein}

\begin{singlespace}
\begin{verbatim}
C   -1.11645072           -0.68348783            0.00000000  
C    1.20647847            0.83714564            0.00000000 
C    3.46831059           -0.28872636            0.00000000 
O   -3.23666415            0.19187203            0.00000000 
H   -0.80613858           -2.74747338            0.00000000
H    0.98699813            2.86613511            0.00000000
H    5.20930864            0.77443560            0.00000000
H    3.60951559           -2.33000749            0.00000000
\end{verbatim}
\end{singlespace}


\subsection{Butadiene}

\begin{singlespace}
\begin{verbatim}
C    1.14656244            0.00000000            0.75468820
C   -1.14656244            0.00000000           -0.75468820
C    3.48132647            0.00000000           -0.22482805
C   -3.48132647            0.00000000            0.22482805 
H    0.90770978            0.00000000            2.78883925 
H   -0.90770978            0.00000000           -2.78883925 
H    3.77525814            0.00000000           -2.24895470 
H   -3.77525814            0.00000000            2.24895470 
H    5.13664967            0.00000000            0.96861890 
H   -5.13664967            0.00000000           -0.96861890 
\end{verbatim}
\end{singlespace}

\subsection{Cyanoacetylene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000           -3.59120182
C    0.00000000            0.00000000           -1.30693904
C    0.00000000            0.00000000            1.28880240
N    0.00000000            0.00000000            3.48692211
H    0.00000000            0.00000000           -5.59619886
\end{verbatim}
\end{singlespace}

\subsection{Cyanoformaldehyde}

\begin{singlespace}
\begin{verbatim}
C   -0.91561483            0.00000000           -1.22522833
C   -0.01092219            0.00000000            1.39523175
N    0.64170259            0.00000000            3.48820325
O    0.50833684            0.00000000           -3.00337867
H   -2.97202213            0.00000000           -1.42565674
\end{verbatim}
\end{singlespace}


\subsection{Cyanogen}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000            1.30401924
C    0.00000000            0.00000000           -1.30401924
N    0.00000000            0.00000000            3.49784121
N    0.00000000            0.00000000           -3.49784121
\end{verbatim}
\end{singlespace}

\begin{singlespace}
\noindent Lowest excited state
\begin{verbatim}
C    0.00000000            0.00000000            1.22784115
C    0.00000000            0.00000000           -1.22784115
N    0.00000000            0.00000000            3.56462559
N    0.00000000            0.00000000           -3.56462559

\end{verbatim}
\end{singlespace}

\subsection{Cyclopentadiene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000           -2.33113051
C    0.00000000            2.22209092           -0.56871188
C    0.00000000           -2.22209092           -0.56871188
C    0.00000000            1.38514451            1.83772922
C    0.00000000           -1.38514451            1.83772922
H    1.66130504            0.00000000           -3.56414299
H   -1.66130504            0.00000000           -3.56414299
H    0.00000000            4.16550405           -1.18116624
H    0.00000000           -4.16550405           -1.18116624
H    0.00000000            2.54514584            3.51352303
H    0.00000000           -2.54514584            3.51352303
\end{verbatim}
\end{singlespace}

\subsection{Cyclopropenone}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            1.27491826           -1.86930519
C    0.00000000           -1.27491826           -1.86930519
C    0.00000000            0.00000000            0.51814554
O    0.00000000            0.00000000            2.79326776
H    0.00000000            2.92791371           -3.05679837
H    0.00000000           -2.92791371           -3.05679837
\end{verbatim}
\end{singlespace}

\subsection{Cyclopropenethione}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            1.26230744           -2.86571925
C    0.00000000           -1.26230744           -2.86571925
C    0.00000000            0.00000000           -0.49233236
S    0.00000000            0.00000000            2.57821680
H    0.00000000            2.97773331           -3.95114059
H    0.00000000           -2.97773331           -3.95114059
\end{verbatim}
\end{singlespace}

\subsection{Diacetylene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            1.29447700
C    0.00000000            0.00000000           -1.29447700
C    0.00000000            0.00000000            3.58448429
C    0.00000000            0.00000000           -3.58448429
H    0.00000000            0.00000000            5.58943003
H    0.00000000            0.00000000           -5.58943003
\end{verbatim}
\end{singlespace}

\subsection{Furan}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            2.06365826           -0.60051250
C    0.00000000           -2.06365826           -0.60051250
C    0.00000000            1.35348578            1.86336416
C    0.00000000           -1.35348578            1.86336416
O    0.00000000            0.00000000           -2.13945332
H    0.00000000            3.86337287           -1.53765695
H    0.00000000           -3.86337287           -1.53765695
H    0.00000000            2.59168789            3.47168051
H    0.00000000           -2.59168789            3.47168051
\end{verbatim}
\end{singlespace}


\subsection{Glyoxal}

\begin{singlespace}
\begin{verbatim}
C    1.21360282            0.75840215            0.00000000
C   -1.21360282           -0.75840215            0.00000000  
O    3.25581408           -0.26453186            0.00000000
O   -3.25581408            0.26453186            0.00000000  
H    0.96135276            2.81883243            0.00000000
H   -0.96135276           -2.81883243            0.00000000 
\end{verbatim}
\end{singlespace}

\subsection{Imidazole}

\begin{singlespace}
\begin{verbatim}
C    0.41662795            2.06006259            0.00000000
C   -1.52618386           -1.62343163            0.00000000  
C    1.04160471           -1.93007427            0.00000000
N   -1.90345764            0.94914956            0.00000000
N    2.24215443            0.38083431            0.00000000  
H    0.65501634            4.07748278            0.00000000 
H   -3.57500545            1.84103166            0.00000000  
H   -3.06363894           -2.94559167            0.00000000 
H    2.08673940           -3.67001102            0.00000000 
\end{verbatim}
\end{singlespace}


\subsection{Isobutene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            2.70790758
C    0.00000000            0.00000000            0.18431282
C    0.00000000            2.39894572           -1.32482735
C    0.00000000           -2.39894572           -1.32482735
H    0.00000000            1.74848405            3.76691310
H    0.00000000           -1.74848405            3.76691310
H    0.00000000            4.05897160           -0.10582007
H    0.00000000           -4.05897160           -0.10582007
H    1.66026992            2.48337908           -2.55086178
H   -1.66026992            2.48337908           -2.55086178
H    1.66026992           -2.48337908           -2.55086178
H   -1.66026992           -2.48337908           -2.55086178
\end{verbatim}
\end{singlespace}


\subsection{Methylenecyclopropene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            0.53512883
C    0.00000000            0.00000000            3.04739824
C    0.00000000            1.25042956           -1.88571561
C    0.00000000           -1.25042956           -1.88571561
H    0.00000000            2.96887531           -2.96270271
H    0.00000000           -2.96887531           -2.96270271
H    0.00000000            1.75335023            4.08608382
H    0.00000000           -1.75335023            4.08608382
\end{verbatim}
\end{singlespace}


\subsection{Propynal}

\begin{singlespace}
\begin{verbatim}
C   -0.78051115            0.00000000           -1.38900384
C   -0.17873562            0.00000000            1.27825868
C    0.23763714            0.00000000            3.52644798
O    0.80143996            0.00000000           -3.04628328
H   -2.80713069            0.00000000           -1.82768750
H    0.64026209            0.00000000            5.48853193
\end{verbatim}
\end{singlespace}


\subsection{Pyrrole}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            2.11924634            0.62676569
C    0.00000000           -2.11924634            0.62676569
C    0.00000000            1.34568862           -1.85506908
C    0.00000000           -1.34568862           -1.85506908
N    0.00000000            0.00000000            2.10934391
H    0.00000000            0.00000000            4.00257355
H    0.00000000            3.97648410            1.44830201
H    0.00000000           -3.97648410            1.44830201
H    0.00000000            2.56726559           -3.47837232
H    0.00000000           -2.56726559           -3.47837232
\end{verbatim}
\end{singlespace}


\subsection{Thioacetone}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            0.68476030
C    0.00000000            2.38541696            2.20685096
C    0.00000000           -2.38541696            2.20685096
S    0.00000000            0.00000000           -2.39920303
H    0.00000000            4.04609254            1.00090614
H    0.00000000           -4.04609254            1.00090614
H    1.65894780            2.42602225            3.43712000
H   -1.65894780            2.42602225            3.43712000
H    1.65894780           -2.42602225            3.43712000
H   -1.65894780           -2.42602225            3.43712000
\end{verbatim}
\end{singlespace}

\subsection{Thiophene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            2.33342542           -0.09858421
C    0.00000000           -2.33342542           -0.09858421
C    0.00000000            1.34371718           -2.48297725
C    0.00000000           -1.34371718           -2.48297725
S    0.00000000            0.00000000            2.17250692
H    0.00000000            4.29028016            0.44577296
H    0.00000000           -4.29028016            0.44577296
H    0.00000000            2.48760051           -4.16768392
H    0.00000000           -2.48760051           -4.16768392
\end{verbatim}
\end{singlespace}

\subsection{Thiopropynal}

\begin{singlespace}
\begin{verbatim}
C   -0.00382924            0.00000000           -1.25249909
C   -2.27832423            0.00000000            0.15152736
C   -4.26309583            0.00000000            1.29548793
S    2.81920288            0.00000000           -0.00828974
H   -0.23056990            0.00000000           -3.28862183
H   -5.97712967            0.00000000            2.33206931
\end{verbatim}
\end{singlespace}



\clearpage

\section{Benchmark}


\end{document} 

