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\title{A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks\\Supporting Information}

\author{Pierre-Fran{\c c}ois Loos}
	\email{loos@irsamc.ups-tlse.fr}
	\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Anthony Scemama}
	\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Aymeric Blondel}
	\affiliation[UN, Nantes]{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}    
\author{Yann Garniron}
	\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Michel Caffarel}
	\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Denis Jacquemin}
	\email{Denis.Jacquemin@univ-nantes.fr}
	\affiliation[UN, Nantes]{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}    


\begin{document}

\clearpage

\section{Basis set and frozen-core effects}

\subsection{Water, ammonia and hydrogen chloride}

\begin{sidewaystable}[htp]
\caption{\small CC3 vertical transition energies of water (top), ammonia (center), and hydrogen chloride (bottom) using various atomic basis sets. 
FC stands for frozen core (large frozen core for the latter compound). All values are in eV.} 
\label{Table-wat-bs}
  \begin{small}
\begin{tabular}{l|ccccccccccc}
\hline 
			& {\AVDZ} & {\AVTZ} & {\DAVTZ} 	& \multicolumn{2}{c}{\AVQZ} & \multicolumn{2}{c}{\DAVQZ} & \multicolumn{2}{c}{\TAVQZ} & {\AVPZ} & {\DAVPZ} \\
			& FC		& FC		&FC			& FC 	& Full		& FC 	& Full	& FC 	& Full	&	Full  & Full\\
\hline
			& \multicolumn{11}{c}{Water} \\
\hline
$^1B_1 (n \rightarrow 3s)$ 	&7.51	&7.60&7.60	&7.65	&7.66	&7.65	&7.66	&7.64	&7.66	&7.67	&7.67	\\
$^1A_2 (n \rightarrow 3p)$ 	&9.29	&9.38&9.37	&9.43	&9.43	&9.42	&9.42	&9.42	&9.42	&9.44	&9.44	\\
$^1A_1 (n \rightarrow 3s)$ 	&9.92	&9.97&9.89	&10.00	&10.00	&9.94	&9.94	&9.93	&9.94	&10.00	&9.95	\\
$^3B_1 (n \rightarrow 3s)$ 	&7.13	&7.23&7.23	&7.28	&7.29	&7.28	&7.29	&7.28	&7.29	&7.31	&7.31	\\
$^3A_2 (n \rightarrow 3p)$ 	&9.12	&9.22&9.30	&9.26	&9.27	&9.26	&9.26	&9.26	&9.26	&9.28	&9.28	\\
$^3A_1 (n \rightarrow 3s)$ 	&9.47	&9.52&9.52	&9.56	&9.56	&9.56	&9.56	&9.56	&9.56	&9.57	&9.57	\\
\hline
			& \multicolumn{11}{c}{Ammonia} \\
\hline
$^1A_2 (n \rightarrow 3s)$ 	&6.46  &	6.57&6.57		&6.61	&6.61	&6.61	&6.61	&6.61	&6.61	&6.63	&6.63	\\
$^1E (n \rightarrow 3p)$ 		&8.06  &	8.15&8.12		&8.18	&8.18	&8.16	&8.16	&8.16	&8.16	&8.18	&8.17	\\
$^1A_1 (n \rightarrow 3p)$ 	&9.66  &	9.32&8.56		&9.11	&9.11	&8.61	&8.61	&8.60	&8.60	&8.91	&8.62	\\
$^1A_2 (n \rightarrow 4s)$ 	&10.40&	9.95&9.12		&9.77	&9.77	&9.16	&9.17	&9.15	&9.16	&9.61	&9.18	\\
$^3A_2 (n \rightarrow 3s)$ 	&6.18  &	6.29&6.29		&6.33	&6.34	&6.33	&6.34	&6.33	&6.34	&6.35	&6.35	\\
\hline
			& \multicolumn{11}{c}{Hydrogen chloride} \\
\hline
$^1\Pi (\mathrm{CT})$ 		&7.82 &  7.84 &	7.83	       &7.89 	&7.87	&7.88	&7.87	&7.88	&7.87	&7.87	&7.87\\
\hline
 \end{tabular}
  \end{small}
\end{sidewaystable}

\clearpage

\subsection{Dinitrogen and carbon monoxide}

\begin{sidewaystable}[htp]
\caption{\small CC3 vertical transition energies of dinitrogen (top) and carbon monoxide (bottom) using various atomic basis sets.  
See caption of Table \ref{Table-wat-bs} for more details.} 
\label{Table-n2co-bs}
  \begin{small}
\begin{tabular}{l|cccccccccc}
\hline 
			& {\AVDZ} & {\AVTZ}  	& \multicolumn{2}{c}{\AVQZ} & \multicolumn{2}{c}{\DAVQZ} & \multicolumn{2}{c}{\TAVQZ} & {\AVPZ} & {\DAVPZ} \\
			& FC		& FC			& FC 	& Full		& FC 	& Full	& FC 	& Full	&	Full  & Full\\
\hline
			& \multicolumn{10}{c}{Dinitrogen} \\
\hline
$^1\Pi_g (\mathrm{V}; n \rightarrow \pi^\star)$ 			&9.44	&9.34	&9.33	&9.32	&9.33	&9.32	&9.33	&9.32	&9.32	&9.32	\\%B2G-B3G
$^1\Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star)$	&10.06	&9.88	&9.87	&9.87	&9.87	&9.87	&9.87	&9.87	&9.86	&9.86	\\%AU
$^1\Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&10.43	&10.29	&10.27	&10.27	&10.27	&10.27	&10.27	&10.27	&10.27	&10.27	\\%B1U/AU
$^1\Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)$ &13.23	&13.01	&12.90	&12.91	&12.27	&12.28	&12.27	&12.28	&12.77	&12.31	\\%AG
$^1\Pi_u (\mathrm{R})$ 							&13.28	&13.22	&13.17	&13.16	&12.89	&12.90	&12.89	&12.90	&13.08 	&12.92	\\%B2U-B3U
$^1\Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)$ &13.14	&13.12	&13.09	&13.10	&12.94	&12.96	&12.94	&12.96	&13.06	&12.98	\\%B1IU
$^1\Pi_u (\mathrm{R})$ 							&13.64	&13.49	&13.42	&13.40	&13.34	&13.31	&13.34	&13.31	&13.34	&13.30	\\%B2U-B3U
$^3\Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star)$	&7.67	&7.68	&7.71	&7.70	&7.71	&7.70	&7.71	&7.70	&7.71	&7.71	\\%B1IU
$^3\Pi_g (\mathrm{V}; n \rightarrow \pi^\star)$ 			&8.07	&8.04	&8.04	&8.03	&8.04	&8.03	&8.04	&8.03	&8.04	&8.04	\\%B2G-B3G
$^3\Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&8.97	&8.87	&8.87	&8.86	&8.87	&8.86	&8.87 	&8.86	&8.87	&8.87	\\%B1U/AU
$^3\Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star)$	&9.78	&9.68	&9.68	&9.67	&9.68	&9.67	&9.68	&9.67	&9.67	&9.67	\\%AU
\hline
			& \multicolumn{10}{c}{Carbon monoxide} \\
\hline
$^1\Pi (\mathrm{V}; n \rightarrow \pi^\star)$ 			&8.57 	&8.49	&8.47	&8.46	&8.47	&8.45	&8.47	&8.45	&8.45	&8.45	\\%B1/B2
$^1\Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star)$	 	&10.12	&9.99	&9.99	&9.98	&9.99	&9.98	&9.99	&9.98	&9.98	&9.98	\\%A2
$^1\Delta (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&10.23	&10.12	&10.12	&10.11	&10.12	&10.11	&10.11	&10.11	&10.11	&10.11	\\%A1/A2
$^1\Sigma^+ (\mathrm{R})$ 						&10.92	&10.94	&10.90	&10.91	&10.72	&10.72	&10.72	&10.72	&10.85	&10.74	\\%A1
$^1\Sigma^+ (\mathrm{R})$ 						&11.48	&11.49	&11.46	&11.47	&11.33	&11.34	&11.33	&11.34	&11.42	&11.35	\\%A1
$^1\Pi (\mathrm{R})$ 							&11.74	&11.69	&11.63	&11.64	&11.46	&11.46	&11.46	&11.46	&11.57	&11.48	\\%B1/B2
$^3\Pi (\mathrm{V}; n \rightarrow \pi^\star)$ 			&6.31	&6.30	&6.30	&6.29	&6.30	&6.29	&6.30	&6.29	&6.29	&6.29	\\%B1/B2
$^3\Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&8.45	&8.45	&8.48	&8.47	&8.48	&8.47	&8.48	&8.47	&8.48	&8.48	\\%A1
$^3\Delta (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&9.37	&9.30	&9.31	&9.30	&9.31	&9.30	&9.31	&9.30	&9.30	&9.30	\\%A1/A2
$^3\Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star)$ 		&9.89	&9.82	&9.82	&9.81	&9.81	&9.81	&9.82	&9.81	&9.81	&9.81	\\%A2
$^3\Sigma^- (\mathrm{R})$ 						&10.39	&10.45	&10.44	&10.45	&10.33	&10.33	&10.33	&10.34	&10.42	&10.35	\\%A1
\hline
 \end{tabular}
  \end{small}
\end{sidewaystable}
\clearpage

\subsection{Acetylene and ethylene}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies determined of acetylene (top) and  ethylene (bottom) using various atomic basis sets. 
See caption of Table \ref{Table-wat-bs} for more details.} 
\label{Table-acetethy-bs}
  \begin{small}
\begin{tabular}{l|ccccccc}
\hline 
			& {\AVDZ} & {\AVTZ}  	& \multicolumn{2}{c}{\AVQZ} & \multicolumn{2}{c}{\DAVQZ} & {\AVPZ}  \\
			& FC		& FC			& FC 	& Full		& FC 	& Full	&	Full \\
\hline
			& \multicolumn{7}{c}{Acetylene} \\
\hline
$^1\Sigma_u^- (\pi \rightarrow \pi^\star)$ 			&7.21&7.09	&7.09	&7.09	&7.09	&7.09	&7.09	\\
$^1\Delta_u	(\pi \rightarrow \pi^\star)$ 			&7.51&7.42	&7.41	&7.42	&7.41	&7.42	&7.42	\\
$^3\Sigma_u^+ (\pi \rightarrow \pi^\star)$ 			&5.48&5.50	&5.53	&5.52	&5.53	&5.52	&5.53	\\
$^3\Delta_u	(\pi \rightarrow \pi^\star)$ 			&6.46&6.40	&6.40	&6.40	&6.40	&6.40	&6.40	\\
$^3\Sigma_u^- (\pi \rightarrow \pi^\star)$ 			&7.13&7.07	&7.07	&7.07	&7.07	&7.07	&7.08	\\
$^1A_u [\mathrm{F}]	(\pi \rightarrow \pi^\star)$		&3.70&3.64	&3.63	&3.63	&3.63	&3.63	&3.63 	\\
$^1A_2 [\mathrm{F}]	(\pi \rightarrow \pi^\star)$		&3.92&3.84	&3.83	&3.84	&3.84	&3.84	&3.84 	\\

\hline
			& \multicolumn{7}{c}{Ethylene} \\
\hline
$^1B_{3u} (\pi \rightarrow 3s)$ 					&7.29&7.35	&7.38	&7.39	&7.37 	&7.38	&7.39	\\
$^1B_{1u} (\pi \rightarrow \pi^\star)$ 				&7.94&7.91	&7.90	&7.91	&7.90 	&7.93	&7.91	\\
$^1B_{1g} (\pi \rightarrow 3p)$ 					&7.97&8.03	&8.04	&8.05	&8.03	&8.04	&8.05	\\
$^3B_{1u} (\pi \rightarrow \pi^\star)$ 				&4.53&4.53	&4.54	&4.53	&4.54	&4.53	&4.53	\\
$^3B_{3u} (\pi \rightarrow 3s)$ 					&7.17&7.24	&7.27	&7.28	&7.26	&7.28	&7.29	\\
$^3B_{1g} (\pi \rightarrow 3p)$ 					&7.93&7.98	&8.00	&8.00	&7.99	&7.99	&8.01	\\
\hline
 \end{tabular}
  \end{small}
\end{table}
\clearpage

\subsection{Formaldehyde, methanimine and thioformaldehyde}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies determined of formaldehyde (top), methanimine (center), and thioformaldehyde (bottom) using various atomic basis sets. 
See caption of Table \ref{Table-wat-bs} for more details.} 
\label{Table-forma-bs}
  \begin{small}
\begin{tabular}{l|ccccccc}
\hline 
			& {\AVDZ} & {\AVTZ}  	& \multicolumn{2}{c}{\AVQZ} & \multicolumn{2}{c}{\DAVQZ} & {\AVPZ}  \\
			& FC		& FC			& FC 	& Full		& FC 	& Full	&	Full \\
\hline
			& \multicolumn{7}{c}{Formaldehyde} \\
\hline
$^1A_2 (n \rightarrow \pi^\star)$ 			&4.00&3.97&	3.97&	3.96&	3.97	&	3.96	&	3.96 \\
$^1B_2 (n \rightarrow 3s)$ 				&7.05&7.18&	7.23&	7.23&	7.22 &	7.23 &	7.25 \\
$^1B_2 (n \rightarrow 3p)$ 				&8.02&8.07&	8.10&	8.11&	8.05	&	8.06 &	8.10 \\
$^1A_1 (n \rightarrow 3p)$ 				&8.08&8.18&	8.22&	8.23&	8.20	&	8.20	&	8.23 \\
$^1A_2 (n \rightarrow 3p)$ 				&8.65&8.64&	8.60&	8.61&		&	8.61 &	8.54 \\
$^1B_1 (\sigma \rightarrow \pi^\star)$		&9.31&9.19&	9.19&	9.18&	9.19	&	9.18	&	9.18 \\
$^1A_1 (\pi \rightarrow \pi^\star)$			&9.59&9.48&	9.46&	9.46&	9.30 &	9.31	&	9.43 \\
$^3A_2 (n \rightarrow \pi^\star)$ 			&3.58&3.57&	3.58&	3.57&	3.58	&	3.57	&	 3.57 \\
$^3A_1 (\pi \rightarrow \pi^\star)$			&6.09&6.05&	6.06&	6.06&	6.07	&	6.06	&	6.06	\\
$^3B_2 (n \rightarrow 3s)$ 				&6.91&7.03&	7.08&	7.09&	7.08	&	7.09 &	7.11 \\
$^3B_2 (n \rightarrow 3p)$ 				&7.84&7.92&	7.95&	7.96&	7.91	&	7.96	&	7.95 \\
$^3A_1 (n \rightarrow 3p)$ 				&7.97&8.08&	8.12&	8.12&	8.10 &	8.11	&	8.13	\\
$^3B_1 (n \rightarrow 3d)$ 				&8.48&8.41&	8.42&	8.41&	8.42 &	8.41	&	8.41 \\
$^1A^" [\mathrm{F}]	(n \rightarrow \pi^\star)$	&2.87&2.84&	2.85&	2.84&	2.85	&	2.84 &	2.84	\\
\hline
			& \multicolumn{7}{c}{Methanimine} \\
\hline
$^1A^"(n \rightarrow \pi^\star)$ 				&5.26&5.20&	5.20&	5.18&	5.20 &	5.18	&	5.18 \\
$^3A^" (n \rightarrow \pi^\star)$ 			&4.63&4.61&	4.62&	4.60&	4.62	&	4.60  &	4.60 \\
\hline
			& \multicolumn{7}{c}{Thioformaldehyde} \\
\hline
$^1A_2 (n \rightarrow \pi^\star)$ 			&2.27&2.23&	2.23&	2.21&	2.23&	2.21	&	2.21 \\
$^1B_2 (n \rightarrow 4s)$ 				&5.80&5.91&	5.95&	5.95&	5.95&	5.94 &	5.96 \\
$^1A_1 (\pi \rightarrow \pi^\star)$			&6.62&6.48&	6.46&	6.45&	6.45&	6.45	&	6.43	\\
$^3A_2 (n \rightarrow \pi^\star)$ 			&1.97&1.94&	1.95&	1.94&	1.95&	1.94	&	\\
$^3A_1 (\pi \rightarrow \pi^\star)$			&3.43&3.38&	3.40&	3.39&	3.40&	3.39	&	3.39 \\
$^3B_2 (n \rightarrow 4s)$ 				&5.64&5.72&	5.75&	5.75&	5.75&	5.74	&	\\
$^1A_2 [\mathrm{F}]	(n \rightarrow \pi^\star)$	&2.00&1.97&	1.98& 	1.96&	1.97& 	1.96	&	1.95 \\
\hline
 \end{tabular}
  \end{small}
\end{table}
\clearpage

\subsection{Larger compounds}

\begin{table}[htp]
\caption{\small CC3 vertical transition energies determined of six compounds incorporating three non-hydrogen atoms. 
See caption of Table \ref{Table-wat-bs} for more details.} 
\label{Table-3at-bs}
  \begin{small}
\begin{tabular}{ll|ccccc}
\hline 
			&& {\AVDZ} & {\AVTZ}  	& \multicolumn{2}{c}{\AVQZ}   & {\DAVQZ}  \\
Molecule state	&& FC		& FC			& FC 	& Full	& Full	\\
\hline
Acetaldehyde	&$^1A''(n \rightarrow \pi^\star)$				&4.34	&4.31	&4.32&	&	\\
			&$^3A''(n \rightarrow \pi^\star)$				&3.96	&3.95	&3.97&	&	\\
\hline
Cyclopropene	&$^1B_1 (\sigma \rightarrow \pi^\star)$		&6.72	&6.68	&6.68	&6.68\\
			&$^1B_2 (\pi \rightarrow \pi^\star)$			&6.77	&6.73	&6.73	&6.73\\
			&$^3B_2 (\pi \rightarrow \pi^\star)$			&4.34	&4.34	&4.35	&4.34\\
			&$^3B_1 (\sigma \rightarrow \pi^\star)$		&6.43	&6.40	&6.41	&6.40\\
\hline%																	
Diazomethane	&$^1A_2 (\pi \rightarrow \pi^\star)$ 			&3.10	&3.07	&3.07	&3.06	&3.06	\\
			&$^1B_1 (\pi \rightarrow 3s)$ 				&5.32	&5.45	&5.49	&5.51	&5.50	\\
			&$^1A_1 (\pi \rightarrow \pi^\star)$			&5.80	&5.84	&5.85	&5.85	&5.83	\\
			&$^3A_2 (\pi \rightarrow \pi^\star)$ 			&2.84	&2.83	&2.82	&2.82	&		\\
			&$^3A_1 (\pi \rightarrow \pi^\star)$			&4.05	&4.03	&4.04	&4.03	&4.03	\\
			&$^3B_1 (\pi \rightarrow 3s)$ 				&5.17	&5.31	&5.35	&5.37	&5.36	\\
			&$^3A_1 (\pi \rightarrow 3p)$				&6.83	&6.80	&6.81	&6.80	&6.70	\\
			&$^1A'' [\mathrm{F}]	(\pi \rightarrow \pi^\star)$	&0.68	&0.68	&0.68	&0.67	&		\\
\hline
Formamide	&$^1A'' (n \rightarrow \pi^\star)$			&5.71	&5.66	&		&\\
			&$^1A' (n \rightarrow 3s)$					&6.65	&6.74	&		&\\	
			&$^1A' (\pi \rightarrow \pi^\star)$$^a$		&7.63	&7.62	&		&\\
			&$^1A' (n \rightarrow 3p)$$^a$				&7.31	&7.40	&		&\\
			&$^3A'' (n \rightarrow \pi^\star)$			&5.42	&5.38	&		&\\
			&$^3A' (\pi \rightarrow \pi^\star)$			&5.83	&5.82	&5.83	&\\	
\hline
Ketene		&$^1A_2 (\pi \rightarrow \pi^\star)$ 			&3.89	&3.88	&3.88	&3.88	&3.88	\\
			&$^1B_1 (n \rightarrow 3s)$ 				&5.83	&5.96	&6.00	&6.01	&6.01	\\
			&$^1A_2 (\pi \rightarrow 3p)$ 				&7.05	&7.16	&7.19	&7.20	&7.17	\\
			&$^3A_2 (n \rightarrow \pi^\star)$ 			&3.79	&3.78	&3.79	&3.78	&3.78	\\
			&$^3A_1 (\pi \rightarrow \pi^\star)$ 			&5.62	&5.61	&5.62	&5.60	&5.60	\\
			&$^3B_1 (n \rightarrow 3s)$ 				&5.63	&5.76	&5.81	&5.82	&5.82	\\
			&$^3A_2 (\pi \rightarrow 3p)$ 				&7.01	&7.12	&7.15	&7.16	&7.14	\\
			&$^1A'' [\mathrm{F}] (\pi \rightarrow \pi^\star)$	&1.00	&1.00	&1.00	&1.00	&		\\
\hline
Nitrosomethane&$^1A'' (n \rightarrow \pi^\star)$			&2.00	&1.96	&1.96	&1.96\\
			&$^1A' (n,n \rightarrow \pi^\star,\pi^\star)$		&5.75	&5.76	&5.74	&5.73\\
			&$^1A' (n \rightarrow 3s/3p)$ 				&6.20	&6.31	&6.35	&6.36\\
			&$^3A'' (n \rightarrow \pi^\star)$			&1.13	&1.14	&1.15	&1.14\\
			&$^3A' (\pi \rightarrow \pi^\star)$			&5.54	&5.51	&5.52	&5.52\\	
			&$^1A'' [\mathrm{F}]	(n \rightarrow \pi^\star)$	&1.70	&1.69	&		&	\\

\hline																			
Streptocyanine-C1&$^1B_2 (\pi \rightarrow \pi^\star)$ 		&7.14	&7.13	&7.13	&7.12\\
			&	$^3B_2 (\pi \rightarrow \pi^\star)$ 		&5.48	&5.48	&5.49	&5.48\\
\hline
 \end{tabular}
  \end{small}
\begin{flushleft}
\begin{footnotesize}
$^a${Strong state mixing.}
\end{footnotesize}
\end{flushleft}
\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{Acetaldehyde}

\begin{singlespace}
\begin{verbatim}
C   -0.00234503            0.00000000            0.87125063
C   -1.75847785            0.00000000           -1.34973671
O    2.27947397            0.00000000            0.71968028
H   -0.92904537            0.00000000            2.73929404
H   -2.97955463            1.66046488           -1.25209463
H   -2.97955463           -1.66046488           -1.25209463
H   -0.70043433            0.00000000           -3.11066412
\end{verbatim}
\end{singlespace}

\subsection{Acetylene}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000            1.14048351
C    0.00000000            0.00000000           -1.14048351
H    0.00000000            0.00000000            3.14009043
H    0.00000000            0.00000000           -3.14009043
\end{verbatim}
\end{singlespace}

\begin{singlespace}
\emph{Trans} excited state ($^1A_u$ state in the $C_{2h}$ point group)
\begin{verbatim}
C    1.29567779            0.00000000           -0.01846047
C   -1.29567779            0.00000000            0.01846047
H    2.41938674            0.00000000            1.70881682 
H   -2.41938674            0.00000000           -1.70881682
\end{verbatim}
\end{singlespace}

\begin{singlespace}
\emph{Cis} excited state ($^1A_2$ state in the $C_{2v}$ point group)
\begin{verbatim}
C    0.00000000            1.26834508           -0.11726146
C    0.00000000           -1.26834508           -0.11726146
H    0.00000000            2.67282325            1.39629264
H    0.00000000           -2.67282325            1.39629264
\end{verbatim}
\end{singlespace}

\subsection{Ammonia}

\begin{singlespace}
\begin{verbatim}
N    0.12804615           -0.00000000            0.00000000
H   -0.59303935            0.88580079           -1.53425197
H   -0.59303935           -1.77160157           -0.00000000
H   -0.59303935            0.88580079            1.53425197  
\end{verbatim}
\end{singlespace}

\subsection{Carbon monoxide}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000           -1.24942055
O    0.00000000            0.00000000            0.89266692
\end{verbatim}
\end{singlespace}

\subsection{Cyclopropene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000           -1.66820880
C    0.00000000            1.22523906            0.90681419
C    0.00000000           -1.22523906            0.90681419
H    1.72255446            0.00000000           -2.77881149
H   -1.72255446            0.00000000           -2.77881149
H    0.00000000            2.97844519            1.92076771
H    0.00000000           -2.97844519            1.92076771
\end{verbatim}
\end{singlespace}


\subsection{Diazomethane}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000           -2.30830005
N    0.00000000            0.00000000            0.14457890
N    0.00000000            0.00000000            2.29923216
H    0.00000000            1.79875201           -3.24272317
H    0.00000000           -1.79875201           -3.24272317
\end{verbatim}
\end{singlespace}

\begin{singlespace}
Excited state
\begin{verbatim}
C    1.80206107            0.00000000           -1.03389466
N   -0.01743713            0.00000000            0.84742344
N   -2.25203764            0.00000000            0.54034983  
H    3.74280590            0.00000000           -0.44375913
H    1.20115546            0.00000000           -2.98380249
\end{verbatim}
\end{singlespace}

\subsection{Dinitrogen}

\begin{singlespace}
\begin{verbatim}
N    0.00000000            0.00000000            1.04008632
N    0.00000000            0.00000000           -1.04008632
\end{verbatim}
\end{singlespace}

\subsection{Ethylene}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            1.26026583            0.00000000
C    0.00000000           -1.26026583            0.00000000
H    0.00000000            2.32345976            1.74287672
H    0.00000000           -2.32345976            1.74287672
H    0.00000000            2.32345976           -1.74287672
H    0.00000000           -2.32345976           -1.74287672
\end{verbatim}
\end{singlespace}

\subsection{Formaldehyde}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000           -1.13947666
O    0.00000000            0.00000000            1.14402883
H    0.00000000            1.76627623           -2.23398653
H    0.00000000           -1.76627623           -2.23398653
\end{verbatim}
\end{singlespace}

\begin{singlespace}
Excited state
\begin{verbatim}
C   -0.09942705            0.00000000            1.27071070
O    0.01987299            0.00000000           -1.23280536
H    0.42778855            1.76729629            2.18470884
H    0.42778855           -1.76729629            2.18470884
\end{verbatim}
\end{singlespace}

\subsection{Formamide}

\begin{singlespace}
\begin{verbatim}
C    0.00183118            0.00000000            0.79313299
O    2.26817156            0.00000000            0.43918824
N   -1.76886033            0.00000000           -1.06219243
H   -0.84133459            0.00000000            2.68872485
H   -1.21254414            0.00000000           -2.87596907
H   -3.61627502            0.00000000           -0.65031317
\end{verbatim}
\end{singlespace}

\subsection{Hydrogen chloride}

\begin{singlespace}
\begin{verbatim}
Cl   0.00000000            0.00000000           -0.02489783
H    0.00000000            0.00000000            2.38483140
\end{verbatim}
\end{singlespace}

\subsection{Ketene}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000           -2.44810151
C    0.00000000            0.00000000            0.03498545
O    0.00000000            0.00000000            2.23663914
H    0.00000000            1.77432079           -3.43705988
H    0.00000000           -1.77432079           -3.43705988
\end{verbatim}
\end{singlespace}

\begin{singlespace}
Excited state
\begin{verbatim}
C    2.04306304            0.00000000           -0.93056721
C    0.00400918            0.00000000            0.83531393
O   -2.23710378            0.00000000            0.46984584
H    1.63603518            0.00000000           -2.93687368
H    3.96212800            0.00000000           -0.26649149
\end{verbatim}
\end{singlespace}

\subsection{Methanimine}

\begin{singlespace}
\begin{verbatim}
C    0.10696646            0.00000000            1.11091130
N    0.10764012            0.00000000           -1.29677742
H   -1.59140953            0.00000000            2.27296652
H    1.90475160            0.00000000            2.09393982
H   -1.69956184            0.00000000           -1.96217482    
\end{verbatim}
\end{singlespace}

\clearpage

\subsection{Nitrosomethane}

\begin{singlespace}
Ground state
\begin{verbatim}
C    -1.78426612            0.00000000           -1.07224050
N    -0.00541753            0.00000000            1.08060391
O     2.18814985            0.00000000            0.43452135
H    -0.77343975            0.00000000           -2.86415606
H    -2.97471478            1.66801808           -0.86424584
H    -2.97471478           -1.66801808           -0.86424584
\end{verbatim}
\end{singlespace}

\begin{singlespace}
Excited state
\begin{verbatim}
C     1.86306273            0.00000000           -1.06035094
N     0.00638693            0.00000000            1.02546010
O    -2.26923072            0.00000000            0.47699489
H     3.72600129            0.00000000           -0.21094854
H     1.58491147            1.68964774           -2.20977225
H     1.58491147           -1.68964774           -2.20977225
\end{verbatim}
\end{singlespace}

\subsection{Streptocyanine-C1}

\begin{singlespace}
\begin{verbatim}
C    0.00000000            0.00000000            0.80488833
N    0.00000000            2.19423463           -0.33580561
N    0.00000000           -2.19423463           -0.33580561
H    0.00000000            0.00000000            2.84436959
H    0.00000000            2.36978315           -2.23371976
H    0.00000000           -2.36978315           -2.23371976
H    0.00000000            3.79412648            0.69399206
H    0.00000000           -3.79412648            0.69399206
\end{verbatim}
\end{singlespace}


\subsection{Thioformaldehyde}

\begin{singlespace}
Ground state
\begin{verbatim}
C    0.00000000            0.00000000           -2.08677304
S    0.00000000            0.00000000            0.97251194
H    0.00000000            1.73657773           -3.17013507
H    0.00000000           -1.73657773           -3.17013507
\end{verbatim}
\end{singlespace}

\clearpage

\begin{singlespace}
Excited state
\begin{verbatim}
C    0.00000000            0.00000000           -2.20256705
S    0.00000000            0.00000000            1.02717172
H    0.00000000            1.76634191           -3.21909384
H    0.00000000           -1.76634191           -3.21909384
\end{verbatim}
\end{singlespace}


\subsection{Water}

\begin{singlespace}
\begin{verbatim}
O    0.00000000            0.00000000           -0.13209669
H    0.00000000            1.43152878            0.97970006
H    0.00000000           -1.43152878            0.97970006
\end{verbatim}
\end{singlespace}

\clearpage

\section{Benchmark}


\clearpage
\begin{landscape}
\renewcommand*{\arraystretch}{.55}
\LTcapwidth=\textwidth
\begin{footnotesize}
\begin{longtable}{p{2.73cm}p{3.3cm}p{.55cm}|p{.75cm}p{.55cm}p{.95cm}p{.9cm}p{.9cm}p{1.6cm}p{.55cm}p{1.1cm}p{1.2cm}p{1.0cm}p{1.0 cm}}
\caption{Comparisons between TBE obtained at the {\AVTZ} basis set in the frozen-core approximation (see Table 6) and the results obtained with various
computational approaches, using the same basis set and approximation. 
STEOM stands for STEOM-CCSD and CC(3) for CCSDR(3).} \label{Table-benchmark}\\
\hline 
 Compound & State	& TBE & CIS(D) & CC2 & STEOM & CCSD & CC(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\
\hline
\endfirsthead
\hline 
 Compound & State	& TBE & CIS(D) & CC2 & STEOM & CCSD & CC(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\
\hline
\endhead
\hline \multicolumn{13}{r}{{Continued on next page}} \\
\endfoot
\hline
\endlastfoot
Acetaldehyde	&$^1A''(\mathrm{V};n \rightarrow \pi^\star)$				&4.31	&4.36	&4.41	&4.25	&4.36	&4.31	&4.32	&4.31	&4.29	&		&4.24	&4.29	\\	
			&$^3A''(\mathrm{V};n \rightarrow \pi^\star)$				&3.97	&3.96	&3.98	&3.95	&3.95	&		&		&3.95	&3.94$^a$&		&3.83	&3.89	\\	
Acetylene		&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ 		&7.10	& 7.28	&7.26	&7.08	&7.15	&7.09	&7.09	&7.09	&7.09	&7.09$^b$&7.24	&6.72	\\	
			&$^1\Delta_u	(\mathrm{V};\pi \rightarrow \pi^\star)$ 		&7.44 	& 7.62	&7.59	&7.42	&7.48	&7.43	&7.42	&7.42	&7.43	&7.43$^b$&7.56	&7.06	\\	
			&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ 		&5.53	& 5.79	&5.76	&5.20	&5.45	&		&		&5.50	&5.51	&5.52$^b$&5.75	&5.24	\\
			&$^3\Delta_u	(\mathrm{V};\pi \rightarrow \pi^\star)$ 		&6.40	& 6.62	&6.60	&6.13	&6.41	&		&		&6.40	&6.39	&6.39$^b$&6.57	&6.06	\\
			&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ 		&7.08	& 7.31	&7.29	&6.84	&7.12	&		&		&7.07	&7.08$^a$&7.08$^c$&7.27	&6.72	\\
			&$^1A_u [\mathrm{F}]	(\mathrm{V};\pi \rightarrow \pi^\star)$	&3.64	& 3.85	&3.94	&3.65	&3.70	&3.66	&3.64	&3.64	&3.66	&3.64$^b$&3.78	&2.85	\\
			&$^1A_2 [\mathrm{F}]	(\mathrm{V};\pi \rightarrow \pi^\star)$	&3.85	& 4.06	&4.11	&3.85	&3.92	&3.85	&3.84	&3.84	&3.86	&3.85$^b$&3.99	&3.08	\\
Ammonia		&$^1A_2 (\mathrm{R};n \rightarrow 3s)$ 					&6.59	&6.37	&6.39	&6.55	&6.60	&6.57	&6.58	&6.57	&6.57	&6.59	&6.40	&6.63	 \\
			&$^1E (\mathrm{R};n \rightarrow 3p)$ 					&8.16	&7.86	&7.85	&8.14	&8.15	&8.15	&8.15	&8.15	&8.14	&8.16$^b$&7.87	&8.21 	\\	
			&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ 					&9.33	&9.04	&9.05	&9.33	&9.33	&9.32	&9.32	&9.32	&9.31	&9.34$^b$&9.05	&9.38 	\\
			&$^1A_2 (\mathrm{R};n \rightarrow 4s)$ 					&9.96	&9.59	&9.65	&9.98	&9.95	&9.94	&9.95	&9.95	&9.94	&9.96$^b$&9.67	&10.00	 \\
			&$^3A_2 (\mathrm{R};n \rightarrow 3s)$ 					&6.31	&6.18	&6.14	&6.31	&6.30	&		&		&6.29	&6.29	&6.30	&6.16	&6.31 	\\
Carbon monoxyde	&$^1\Pi (\mathrm{V};n \rightarrow \pi^\star)$ 			& 8.49	&8.78	&8.64	&8.55	&8.59	&8.52	&8.51	&8.49	&8.57	&8.48	&8.69	&8.24	 \\
			&$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$			& 9.92	&10.13	&10.30	&9.90	&9.99	&9.98	&9.98	&9.99	&10.06 	&9.93	&10.03	&9.73	\\
			&$^1\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ 			&10.06	&10.41	&10.60	&10.07	&10.12	&10.12	&10.11	&10.12	&10.18 	&10.07$^b$&10.30	&9.82	\\
			&$^1\Sigma^+ (\mathrm{R})$ 							&10.95	&11.48	&11.11	&11.14	&11.22	&10.99	&11.02	&10.94	&10.94 	&10.98	&11.32	&10.79	\\
			&$^1\Sigma^+ (\mathrm{R})$ 							&11.52	&11.71	&11.63	&11.75	&11.75	&11.53	&11.55	&11.49	&11.52 	&11.52	&11.83	&11.33	\\
			&$^1\Pi (\mathrm{R})$								&11.72	&12.06	&11.83	&12.00	&11.96	&11.73	&11.76	&11.69	&11.77 	&11.73$^b$&12.03	&11.56	\\
			&$^3\Pi (\mathrm{V};n \rightarrow \pi^\star)$ 				& 6.28	&6.51	&6.42	&6.32	&6.36	&		&		&6.30	&6.30 	&6.28	&6.45	&5.97	\\
			&$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star)$			& 8.45	&8.63	&8.72	&8.37	&8.34	&		&		&8.45	&8.43 	&8.43$^b$&8.54	&8.21	\\
			&$^3\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ 			& 9.27	&9.44	&9.56	&9.21	&9.23	&		&		&9.30	&9.33 	&9.26	&9.33	&9.03	\\
			&$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$			& 9.80	&10.10	&10.27	&9.83	&9.81	&		&		&9.82	& 		&		&10.01	&9.53	\\
			&$^3\Sigma^+ (\mathrm{R})$ 							& 10.47	&10.98	&10.60	&10.73	&10.71	&		&		&10.45	&10.42 	&10.50$^b$&10.83	&10.29	\\
Cyclopropene	&$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$			&6.68	&6.90	&6.73	&		&6.76	&6.68	&6.70	&6.68	&6.68	&		&6.75	&6.56	\\
			&$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$				&6.79	&6.90	&6.78	&6.94	&6.86	&6.73	&6.76	&6.73	&6.75	&		&6.86	&6.56	\\
			&$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$				&4.38	&4.55	&4.46	&4.36	&4.30	&		&		&4.34	&4.35$^a$&		&4.45	&4.09 	\\
			&$^3B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$			&6.45	&6.49	&6.44	&6.57	&6.46	&		&		&6.40	&6.40$^a$&		&6.45	&6.26 	\\
Diazomethane	&$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&3.14	&3.55	&3.37	&3.20	&3.19	&3.12	&3.10	&3.07	&3.07	&		&3.34	&2.74	\\
			&$^1B_1 (\mathrm{R};\pi \rightarrow 3s)$ 					&5.54	&5.65	&5.53	&5.57	&5.57	&5.48	&5.47	&5.45	&5.48	&		&5.63	&5.23	\\
			&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.90	&6.03	&6.00	&5.75	&5.94	&5.87	&5.86	&5.84	&5.86	&		&5.97	&5.48	\\
			&$^3A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&2.79	&3.21	&3.08	&2.85	&3.19	&		&		&2.83	&2.82	&		&3.01	&2.44	\\
			&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				&4.05	&4.28	&4.25	&3.91	&3.95	&		&		&4.03	&4.02	&		&4.20	&3.64	\\
			&$^3B_1 (\mathrm{R};\pi \rightarrow 3s)$ 					&5.35	&5.53	&5.53	&5.43	&5.42	&		&		&5.31	&5.34	&		&5.50	&5.08	\\
			&$^3A_1 (\mathrm{R};\pi \rightarrow 3p)$					&6.82	&7.37	&7.04	&		&6.85	&		&		&6.80	&6.80$^a$&		&7.09	&6.36	\\
			&$^1A'' [\mathrm{F}]	(\mathrm{V};\pi \rightarrow \pi^\star)$		&0.71	&1.06	&0.90	&0.88	&0.81	&0.73	&0.70	&0.68	&0.67	&		&0.81	&0.24	\\
Dinitrogen		&$^1\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ 				&9.34	&9.66	&9.44	&9.37	&9.41	&9.36	&9.35	&9.34	&9.33 	&9.32	&9.48	&9.16	\\
			&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$		&9.88	&10.31	&10.32	&10.09	&10.00	&9.90	&9.89	&9.88	&9.89 	&9.88	&10.26	&9.33	\\
			&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ 			&10.29	&10.85	&10.86	&10.56	&10.44	&10.33	&10.31	&10.29	&10.30 	&10.29$^b$&10.79	&9.74	\\
			&$^1\Sigma_g^+ (\mathrm{R})$ 						&12.98	&13.67	&12.83	&13.13	&13.15	&13.04	&13.06	&13.01	&13.00 	&12.98$^b$&12.99	&13.01	\\
			&$^1\Pi_u (\mathrm{R})$ 								&13.03	&13.64	&13.15	&13.43	&13.43	&13.28	&13.27	&13.22	&13.14 	&13.09	&13.32	&12.98	\\
			&$^1\Sigma_u^+ (\mathrm{R})$ 						&13.09	&13.75	&12.89	&13.22	&13.26	&13.14	&13.16	&13.12	&13.12	&13.10$^b$&13.07	&13.09	\\
			&$^1\Pi_u (\mathrm{R})$ 								&13.46	&14.52	&13.96	&13.73	&13.67	&13.52	&		&13.49	&13.45	&13.42	&14.00	&13.40	\\
			&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$		&7.70	&8.20	&8.19	&7.70	&7.66	&		&		&7.68	&7.69	&7.70	&8.15	&7.25	\\
			&$^3\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ 				&8.01	&8.33	&8.19	&8.16	&8.09	&		&		&8.04	&8.03	&8.02	&8.20	&7.77	\\
			&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ 			&8.87	&9.30	&9.30	&8.94	&8.91	&		&		&8.87	&8.87	&8.87	&9.25	&8.36	\\
			&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$		&9.66	&10.29	&10.29	&9.90	&9.83	&		&		&9.68	&9.68	&9.66	&10.23	&9.14	\\
Ethylene		&$^1B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ 				&7.40	&7.35	&7.29	&7.42	&7.42	&7.35	&7.36	&7.35	&7.37	&7.38$^b$&7.34	&7.17 	\\
			&$^1B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ 			&7.91	&7.95	&7.92	&		&8.02	&7.89	&7.92	&7.91	&7.92	&7.91$^b$&7.91	&7.69 	\\
			&$^1B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ 				&8.07	&8.01	&7.95	&8.10	&8.08	&8.02	&8.03	&8.03	&8.04	&8.05$^b$&7.99	&7.84	\\
			&$^3B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ 			&4.54	&4.62	&4.59	&4.36	&4.46	&		&		&4.53	&4.53	&4.53$^b$&4.59	&4.28 	\\
			&$^3B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ 				&7.23	&7.26	&7.19	&7.31	&7.29	&		&		&7.24	&7.25	&7.25$^b$&7.23	&7.05	\\
			&$^3B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ 				&7.98	&7.97	&7.91	&8.08	&8.03	&		&		&7.98	&7.99	&7.99$^b$&7.95	&7.80	\\
Formaldehyde	&$^1A_2 (\mathrm{V}; n \rightarrow \pi^\star)$ 				&3.98	&4.04	&4.07	&3.91	&4.01	&3.97	&3.98	&3.97	&3.95	&3.96$^b$&3.92	&3.90 	\\
			&$^1B_2 (\mathrm{R};n \rightarrow 3s)$ 					&7.23	&6.64	&6.56	&7.19	&7.23	&7.18	&7.21	&7.18	&7.16	&7.21$^b$&6.50	&7.62 	\\
			&$^1B_2 (\mathrm{R};n \rightarrow 3p)$ 					&8.13	&7.56	&7.57	&8.05	&8.12	&8.08	&8.11	&8.07	&8.07	&8.11$^b$&7.53	&8.45	\\
			&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ 					&8.23	&8.16	&7.52	&8.18	&8.21	&8.17	&8.21	&8.18	&8.16	&8.21$^b$&7.47	&8.61 	\\
			&$^1A_2 (\mathrm{R};n \rightarrow 3p)$ 					&8.67	&8.04	&8.04	&8.68	&8.65	&8.63	&8.66	&8.64	&8.61	&8.66$^b$&7.99	&9.02	\\
			&$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$			&9.22	&9.38	&9.32	&9.08	&9.28	&9.20	&9.20	&9.19	&9.17	&9.18$^b$&9.17	&9.17	\\
			&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				&9.43	&9.08	&9.54	&		&9.67	&9.51	&9.51	&9.48	&9.49	&9.44$^b$&9.46	&9.05 	\\
			&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ 				&3.58	&3.58	&3.59	&3.54	&3.56	&		&		&3.57	&3.56	&3.57$^b$&3.46	&3.48 	\\
			&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				&6.06	&6.27	&6.30	&5.89	&5.97	&		&		&6.05	&6.05	&6.06$^b$&6.20	&5.71	\\
			&$^3B_2 (\mathrm{R};n \rightarrow 3s)$ 					&7.06	&6.66	&6.44	&7.07	&7.08	&		&		&7.03	&7.02	&7.07$^b$&6.39	&7.44 	\\
			&$^3B_2 (\mathrm{R};n \rightarrow 3p)$ 					&7.94	&7.52	&7.45	&7.98	&7.94	&		&		&7.92	&7.90	&7.94$^b$&7.41	&8.23	\\
			&$^3A_1 (\mathrm{R};n \rightarrow 3p)$ 					&8.10	&7.68	&7.44	&8.15	&8.09	&		&		&8.08	&8.06	&8.11$^b$&7.40	&8.46	\\
			&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ 					&8.42	&8.57	&8.52	&8.36	&8.43	&		&		&8.41	&8.40	&8.41$^b$&8.39	&8.32 	\\
			&$^1A^" [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$		&2.80	&2.90	&2.97	&2.81	&2.93	&2.86	&2.86	&2.84	&2.82	&2.84$^b$&2.71	&2.77 	\\
Formamide	&$^1A'' \mathrm{V};(n \rightarrow \pi^\star)$				&\hl{xxx}	&5.58	&5.69	&5.72	&5.69	&5.66	&5.67	&5.66	&\hl{xxx}	&		&5.45	&5.75	\\
			&$^1A' (\mathrm{R};n \rightarrow 3s)$					&\hl{xxx}	&6.82$^c$&6.31$^c$&6.94	&6.99	&6.83	&6.83	&6.74	&\hl{xxx}	&		&6.26$^c$&7.20	\\
			&$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&\hl{xxx}	&6.84$^c$&7.55$^c$&		&7.55$^c$&7.44	&7.68$^c$&7.62$^c$&\hl{xxx}	&		&7.39$^c$&7.80$^c$\\
			&$^1A' (\mathrm{R};n \rightarrow 3p)$					&\hl{xxx}	&6.89$^c$&6.89$^c$&		&7.78$^c$&7.65	&7.46$^c$&7.40$^c$&\hl{xxx}	&		&6.83$^c$&8.12$^c$\\
			&$^3A'' (\mathrm{V};n \rightarrow \pi^\star)$				&\hl{xxx}	&5.31	&5.36	&5.29	&5.36	&		&		&5.38	&\hl{xxx}	&		&5.15	&5.42	\\
			&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&\hl{xxx}	&6.07	&5.99	&5.74	&5.77	&		&		&5.82	&\hl{xxx}	&		&5.88	&5.63	\\
Hydrogen chloride	 & $^1\Pi (\mathrm{CT})$							&7.84	&7.98	&7.96	&7.91	&7.91	&7.84	&7.85	&7.84	&7.83	&7.84	&7.97	&7.79	\\
Ketene		&$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&3.86	&4.18	&4.17	&3.84	&3.97	&3.92	&3.90	&3.88	&3.87	&		&4.11	&3.67 	\\
			&$^1B_1 (\mathrm{R};n \rightarrow 3s)$ 					&6.01	&6.09	&5.94	&6.08	&6.09	&5.99	&5.99	&5.96	&5.99	&		&6.03	&5.87	\\
			&$^1A_2 (\mathrm{R};\pi \rightarrow 3p)$ 					&7.18	&7.25	&7.09	&7.29	&7.29	&7.19	&7.20	&7.16	&7.20	&		&7.18	&7.07	\\
			&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ 				&3.77	&4.00	&3.98	&3.82	&3.83	&		&		&3.78	&3.78	&		&3.92	&3.56 	\\
			&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&5.61	&5.79	&5.72	&5.53	&5.55	&		&		&5.61	&5.60	&		&5.67	&5.39 	\\
			&$^3B_1 (\mathrm{R};n \rightarrow 3s)$ 					&5.79	&5.94	&5.77	&5.91	&5.89	&		&		&5.76	&5.80	&		&5.85	&5.67	\\
			&$^3A_2 (\mathrm{R};\pi \rightarrow 3p)$ 					&7.12	&7.24	&7.06	&7.32	&7.25	&		&		&7.12	&7.17	&		&7.15	&7.03 	\\
			&$^1A^" [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$	&1.00	&1.28	&1.26	&1.03	&1.13	&1.06	&1.03	&1.00	&1.00	&		&1.19	&0.67	\\
Methanimine	&$^1A^"(\mathrm{V}; n \rightarrow \pi^\star)$ 				&5.23	&5.38	&5.32	&5.20	&5.28	&5.20	&5.22	&5.20	&5.19	&		&5.29	&5.05	\\
			&$^3A^" (\mathrm{V}; n \rightarrow \pi^\star)$				&4.65	&4.71	&4.65	&4.62	&4.63	&		&		&4.61	&4.61	&		&4.61	&4.44	\\
Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pi^\star)$				&1.96	&2.03	&1.98	&1.80	&1.98	&1.96	&1.96	&1.96	&1.95	&		&1.88	&1.72	\\
			&$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$		&4.72	&		&		&		&		&		&6.02	&5.76	&5.29	&		&		&3.00	\\
			&$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ 					&6.37	&5.89	&5.84	&6.51	&6.43	&6.33	&6.38	&6.31	&6.30	&		&5.86	&6.48	\\
			&$^3A'' (\mathrm{V};n \rightarrow \pi^\star)$				&1.16	&1.18	&1.12	&0.99	&1.11	&		&		&1.14	&1.13	&		&1.03	&0.84	\\
			&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.60	&5.89	&5.74	&5.04	&5.43	&		&		&5.51	&5.51$^a$&		&5.75	&5.04	\\
			&$^1A'' [\mathrm{F}]	(\mathrm{V};n \rightarrow \pi^\star)$		&\hl{xxx}	&1.73	&1.68	&1.49	&1.68	&1.67	&1.67	&1.69	&\hl{xxx}	&		&1.55	&1.40	\\
Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&7.13	&6.99	&7.20	&6.76	&7.24	&7.12	&7.16	&7.13	&7.11	&		&7.00	&7.16	\\
			&	$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 			& 5.47	&5.61	&5.60	&5.40	&5.45	&		&		&5.48	&5.47	&		&5.55	&5.33	\\
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ 			&2.22	&2.30	&2.34	&2.17	&2.29	&2.22	&2.24	&2.23	&2.21	&2.22$^b$&2.24	&2.05	\\
			&$^1B_2 (\mathrm{R};n \rightarrow 4s)$ 					&5.96	&5.87	&5.82	&5.92	&5.97	&5.90	&5.94	&5.91	&5.89	&5.91$^b$&5.80	&5.94 	\\
			&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				&6.38	&6.65	&6.71	&6.48	&6.63	&6.50	&6.51	&6.48	&6.47	&6.38$^b$&6.57	&5.98 	\\
			&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ 				&1.94	&1.94	&1.94	&1.91	&1.95	&		&		&1.94	&1.93	&1.93$^b$&1.86	&1.77	\\
			&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$				& 3.43	&3.49	&3.48	&3.18	&3.28	&		&		&3.38	&3.38	&3.39$^b$&3.45	&3.07 	\\
			&$^3B_2 (\mathrm{R};n \rightarrow 4s)$ 					&5.72	&5.78	&5.64	&5.71	&5.76	&		&		&5.72	&5.71	&5.73$^b$&5.62	&5.71	\\
			&$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$	&1.95	&2.00	&2.09	&1.92	&2.05	&1.97	&1.98	&1.97	&1.98	&1.96$^b$&1.92	&1.80	\\
Water		& $^1B_1 (\mathrm{R}; n \rightarrow 3s)$ 					&7.62	&7.17	&7.23	&7.56	&7.60	&7.60	&7.61	&7.65	&7.65	&7.62	&7.18	&7.84	\\
			& $^1A_2 (\mathrm{R}; n \rightarrow 3p)$ 					&9.41	&8.92	&8.89	&9.37	&9.36	&9.38	&9.38	&9.43	&9.42	&9.40	&8.84	&9.63	\\
			& $^1A_1 (\mathrm{R}; n \rightarrow 3s)$ 					&9.99	&9.52	&9.58	&9.92	&9.96	&9.96	&9.97	&10.00	&9.98	&9.98	&9.52	&10.22	\\
			& $^3B_1 (\mathrm{R}; n \rightarrow 3s)$ 					&7.25	&6.92	&6.91	&7.24	&7.20	&		&		&7.28	&7.28	&7.24	&6.86	&7.41	\\
			& $^3A_2 (\mathrm{R}; n \rightarrow 3p)$ 					&9.24 	&8.91	&8.77	&9.21	&9.20	&		&		&9.26	&9.25	&9.23	&8.72	&9.43	\\
			& $^3A_1 (\mathrm{R}; n \rightarrow 3s)$ 					&9.54	&9.30	&9.20	&9.51	&9.49	&		&		&9.56	&9.54	&9.53	&9.15	&9.70	\\
 \end{longtable}
  \end{footnotesize}
\begin{flushleft}\begin{footnotesize}\begin{singlespace}
$^a${{\CCSDT}/{\AVDZ} value corrected with the difference between {\CC{3}}/{\AVTZ} and {\CC{3}}/{\AVDZ} values;}
$^b${{\CCSDTQ}/{\AVDZ} value corrected with the difference between {\CCSDT}/{\AVTZ} and {\CCSDT}/{\AVDZ} values;}
$^c${{\CCSDTQ}/{\AVDZ} value corrected with the difference between {\CC{3}}/{\AVTZ} and {\CC{3}}/{\AVDZ} values;}
$^d${Strong state mixing.}
\end{singlespace}\end{footnotesize}\end{flushleft}
\end{landscape}




\end{document}