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\title{Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?\\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{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{Vertical energies}

Below is a list of vertical transition energies obtained for a set of compounds described elsewhere. \cite{Loo18a,Loo20a}. These transition energies, obtained
on CC3/{\AVTZ} geometries, have been computed with the {\AVTZ} basis set and within the frozen-core approximation. Note that the CC2, ADC(2) and CC3 data are already available in these
previous works, and are reproduced below for the sake of completeness.  To identify the ES with the different approaches considered here, we used the usual strategies, \textit{i.e.}, relative energies, 
spatial and spin symmetries, symmetries and weights of the underlying molecular orbitals, and oscillator strengths.  This allows unambiguous assignments for the vast majority of the
states. There are however some state/method combinations for which strong mixing between ES of the same symmetry makes such assignments difficult. These challenging
cases are nonetheless statistically irrelevant.

\renewcommand*{\arraystretch}{.65}
\LTcapwidth=\textwidth
\begin{footnotesize}
\begin{longtable}{p{3.5cm}p{3.3cm}c|cccc}
\caption{Comparisons between the TBE (see Refs.~\citenum{Loo18a} and \citenum{Loo20a} for details and geometries) and the vertical excitation energies obtained with CC2, CC3, ADC(2), and ADC(3). 
All the values have been obtained with the \emph{aug}-cc-pVTZ basis set and within the frozen-core approximation.
We have removed from this training set all excited states with a dominant double excitation character. 
F, R and V stand for fluorescence, Rydberg and valence states, respectively.
} \label{Table-SI-1}\\
\hline 
 Compound & State	& TBE  & CC2 & CC3 &ADC(2)& ADC(3) \\
\hline
\endfirsthead
\hline 
 Compound & State	& TBE  & CC2 & CC3 &ADC(2)& ADC(3) \\
\hline
\endhead
\hline \multicolumn{7}{r}{{Continued on next page}} \\
\endfoot
\hline
\endlastfoot
Acetaldehyde	&$^1A'' (\Val;n \ra \pis)$					&4.31	&4.41	&4.31	&4.24	&4.29	\\%
			&$^3A'' (\Val;n \ra \pis)$					&3.97	&3.98	&3.95	&3.83	&3.89	\\%
Acetone		&$^1A_2 (\Val; n \ra \pis)$					& 4.47	&4.55	&4.48	&4.37	&4.50\\
			&$^1B_2 (\Ryd; n \ra 3s)$					& 6.46	&5.91	&6.43	&5.87	&6.91\\
			&$^1A_2 (\Ryd; n \ra 3p)$					& 7.47	&6.84	&7.45	&6.81	&7.90\\
			&$^1A_1 (\Ryd; n \ra 3p)$					& 7.51	&6.89	&7.48	&6.85	&7.92\\
			&$^1B_2 (\Ryd; n \ra 3p)$					& 7.62	&7.02	&7.59	&6.99	&8.01\\
			&$^3A_2 (\Val; n \ra \pis)$					& 4.13	&4.16	&4.15	&4.00	&4.12\\
			&$^3A_1 (\Val; \pi \ra \pis)$				& 6.25	&6.50	&6.28	&6.37	&6.01\\
Acetylene		&$^1\Sigma_u^- (\Val;\pi \ra \pis)$ 			&7.10	&7.26	&7.09	&7.24	&6.72	\\%
			&$^1\Delta_u	(\Val;\pi \ra \pis)$ 			&7.44 	&7.59	&7.42	&7.56	&7.06	\\%
			&$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ 			&5.53	&5.76	&5.50	&5.75	&5.24	\\%
			&$^3\Delta_u	(\Val;\pi \ra \pis)$ 			&6.40	&6.60	&6.40	&6.57	&6.06	\\%
			&$^3\Sigma_u^- (\Val;\pi \ra \pis)$ 			&7.08	&7.29	&7.07	&7.27	&6.72	\\%
			&$^1A_u [\Fl]	(\Val;\pi \ra \pis)$			&3.64	&3.94	&3.64	&3.78	&2.85	\\%
			&$^1A_2 [\Fl]	(\Val;\pi \ra \pis)$			&3.85	&4.11	&3.84	&3.99	&3.08	\\%
Acrolein		&$^1A'' (\Val; n \ra \pis)$					& 3.78	&3.85	&3.74	&3.68	&3.76\\
			&$^1A' (\Val; \pi \ra \pis)$					& 6.69	&6.80	&6.65	&6.74	&6.51\\
			&$^1A' (\Ryd; n \ra 3s)$					& 7.08	&6.40	&7.07	&6.35	&7.57\\
			&$^3A'' (\Val; n \ra \pis)$					& 3.51	&3.49	&3.46	&3.33	&3.45\\
			&$^3A' (\Val; \pi \ra \pis)$					& 3.94	&4.06	&3.94	&4.05	&3.66\\
			&$^3A' (\Val; \pi \ra \pis)$					& 6.18	&6.37	&6.19	&6.31	&5.86\\
Ammonia		&$^1A_2 (\Ryd;n \ra 3s)$ 					&6.59	&6.39	&6.57	&6.40	&6.63	 \\%
			&$^1E (\Ryd;n \ra 3p)$ 					&8.16	&7.85	&8.15	&7.87	&8.21 	\\%
			&$^1A_1 (\Ryd;n \ra 3p)$ 					&9.33	&9.05	&9.32	&9.05	&9.38 	\\%
			&$^1A_2 (\Ryd;n \ra 4s)$ 					&9.96	&9.65	&9.95	&9.67	&10.00	 \\%
			&$^3A_2 (\Ryd;n \ra 3s)$ 					&6.31	&6.14	&6.29	&6.16	&6.31 	\\%
Carbon monoxyde	&$^1\Pi (\Val;n \ra \pis)$ 				& 8.49	&8.64	&8.49	&8.69	&8.24	 \\%
			&$^1\Sigma^- (\Val;\pi \ra \pis)$				& 9.92	&10.30	&9.99	&10.03	&9.73	\\%
			&$^1\Delta (\Val;\pi \ra \pis)$ 				&10.06	&10.60	&10.12	&10.30	&9.82	\\%
			&$^1\Sigma^+ (\Ryd)$ 					&10.95	&11.11	&10.94	&11.32	&10.79	\\%
			&$^1\Sigma^+ (\Ryd)$ 					&11.52	&11.63	&11.49	&11.83	&11.33	\\%
			&$^1\Pi (\Ryd)$							&11.72	&11.83	&11.69	&12.03	&11.56	\\%
			&$^3\Pi (\Val;n \ra \pis)$ 					& 6.28	&6.42	&6.30	&6.45	&5.97	\\%
			&$^3\Sigma^+ (\Val;\pi \ra \pis)$			& 8.45	&8.72	&8.45	&8.54	&8.21	\\%
			&$^3\Delta (\Val;\pi \ra \pis)$ 				& 9.27	&9.56	&9.30	&9.33	&9.03	\\%
			&$^3\Sigma^- (\Val;\pi \ra \pis)$				& 9.80	&10.27	&9.82	&10.01	&9.53	\\%
			&$^3\Sigma^+ (\Ryd)$ 					& 10.47	&10.60	&10.45	&10.83	&10.29	\\%
Benzene		&$^1B_{2u} (\Val; \pi \ra \pis)$				& 5.06	&5.26	&5.09	&5.27	&5.01\\
			&$^1B_{1u} (\Val; \pi \ra \pis)$				& 6.45	&6.48	&6.44	&6.45	&6.24\\
			&$^1E_{1g} (\Ryd; \pi \ra 3s)$				& 6.52	&6.47	&6.52	&6.52	&6.38\\
			&$^1A_{2u}  (\Ryd; \pi \ra 3p)$				& 7.08	&7.00	&7.08	&7.06	&6.92\\
			&$^1E_{2u}  (\Ryd; \pi \ra 3p)$				& 7.15	&7.06	&7.15	&7.12	&7.00\\
			&$^3B_{1u} (\Val; \pi \ra \pis)$				& 4.16	&4.37	&4.18	&4.37	&3.94\\
			&$^3E_{1u}(\Val; \pi \ra \pis)$				& 4.85	&5.08	&4.86	&5.07	&4.60\\
			&$^3B_{2u} (\Val; \pi \ra \pis)$				& 5.81	&5.89	&5.81	&5.87	&5.51\\
Butadiene		&$^1B_u  (\Val; \pi \ra \pis)$				& 6.22	&6.16	&6.22	&6.12	&6.02\\
			&$^1B_g (\Ryd; \pi \ra 3s)$				& 6.33	&6.26	&6.33	&6.31	&6.12\\
			&$^1A_g  (\Val; \pi \ra \pis)$				& 6.50	&7.09	&6.67	&7.14	&5.86\\
			&$^1A_u (\Ryd; \pi \ra 3p)$				& 6.64	&6.57	&6.64	&6.63	&6.44\\
			&$^1A_u (\Ryd; \pi \ra 3p)$				& 6.80	&6.70	&6.80	&6.76	&6.59\\
			&$^1B_u (\Ryd; \pi \ra 3p)$				& 7.68	&7.63	&7.68	&7.48	&7.46\\
			&$^3B_u (\Val; \pi \ra \pis)$				& 3.36	&3.45	&3.36	&3.46	&3.09\\
			&$^3A_g (\Val; \pi \ra \pis)$				& 5.20	&5.30	&5.20	&5.27	&4.94\\
			&$^3B_g (\Ryd; \pi \ra 3s)$				& 6.29	&6.21	&6.28	&6.27	&6.06\\
Cyanoacetylene&$^1\Sigma^- 	(\Val; \pi \ra \pis)$ 			& 5.80	&6.03	&5.80	&5.99	&5.37\\
			&$^1\Delta 	(\Val; \pi \ra \pis)$ 			& 6.07	&6.30	&6.08	&6.25	&5.64\\
			&$^3\Sigma^+	 (\Val; \pi \ra \pis)$ 			& 4.44	&4.80	&4.45	&4.77	&4.11\\
			&$^3\Delta 	(\Val; \pi \ra \pis)$ 			& 5.21	&5.50	&5.22	&5.46	&4.80\\
			&$^1A'' [\Fl]	(\Val; \pi \ra \pis)$ 			& 3.54	&3.79	&3.54	&3.73	&2.78\\
Cyanoformaldehyde	&$^1A'' (\Val; n \ra \pis)$				& 3.81	&3.97	&3.83	&3.83	&3.77\\
			&$^1A'' (\Val; \pi \ra \pis)$					& 6.46	&6.74	&6.42	&6.73	&6.07\\
			&$^3A'' (\Val; n \ra \pis)$					& 3.44	&3.51	&3.46	&3.37	&3.38\\
			&$^3A' (\Val; \pi \ra \pis)$					& 5.01	&5.34	&5.01	&5.27	&4.63\\
Cyanogen		& $^1\Sigma_u^- (\Val; \pi \ra \pis)$ 			& 6.39	&6.72	&6.39	&6.67	&5.88\\
			& $^1\Delta_u (\Val; \pi \ra \pis)$ 			& 6.66 	&7.02	&6.66	&6.95	&6.16\\
			& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ 			& 4.91	&5.35	&4.90	&5.31	&4.49\\
			& $^1\Sigma_u^-  [\Fl]  (\Val; \pi \ra \pis)$		& 5.05 	&5.48	&5.06	&5.39	&4.32\\
Cyclopentadiene&$^1B_2 (\Val; \pi \ra \pis)$	 			& 5.56	&5.52	&5.54	&5.49	&5.35\\
			&$^1A_2 (\Ryd; \pi \ra 3s)$			 	& 5.78	&5.66	&5.77	&5.71	&5.63\\
			&$^1B_1  (\Ryd; \pi \ra 3p)$			 	& 6.41	&6.26	&6.40	&6.31	&6.25\\
			&$^1A_2  (\Ryd; \pi \ra 3p)$			 	& 6.46	&6.30	&6.45	&6.35	&6.30\\
			&$^1B_2  (\Ryd; \pi \ra 3p)$			 	& 6.56	&6.42	&6.56	&6.48	&6.41\\
			&$^3B_2 (\Val; \pi \ra \pis)$		 		& 3.31	&3.42	&3.32	&3.42	&3.05\\
			&$^3A_1 (\Val; \pi \ra \pis)$		 		& 5.11	&5.36	&5.12	&5.23	&4.86\\
			&$^3A_2 (\Ryd; \pi \ra 3s)$			 	& 5.73	&5.62	&5.73	&5.67	&5.57\\
			&$^3B_1 (\Ryd; \pi \ra 3p)$			 	& 6.36	&6.22	&6.36	&6.27	&6.20\\ 	
Cyclopropene	&$^1B_1 (\Val;\sigma \ra \pis)$				&6.68	&6.73	&6.68	&6.75	&6.56	\\%
			&$^1B_2 (\Val;\pi \ra \pis)$				&6.79	&6.78	&6.73	&6.86	&6.56	\\%
			&$^3B_2 (\Val;\pi \ra \pis)$				&4.38	&4.46	&4.34	&4.45	&4.09 	\\%
			&$^3B_1 (\Val;\sigma \ra \pis)$				&6.45	&6.44	&6.40	&6.45	&6.26 	\\%
Cyclopropenone&$^1B_1 (\Val; n \ra \pis)$				& 4.26 	&4.01	&4.21	&3.88	&4.66\\ 	
			&$^1A_2 (\Val; n \ra \pis)$					& 5.55	&5.65	&5.57	&5.47	&5.61\\ 	
			&$^1B_2 (\Ryd; n \ra 3s)$					& 6.34	&5.84	&6.32	&5.79	&6.64\\ 	
			&$^1B_2 (\Val; \pi \ra \pis$)				& 6.54	&6.46	&6.54	&6.33	&6.83\\ 	
			&$^1B_2 (\Ryd; n \ra 3p)$					& 6.98	&6.56	&6.96	&6.43	&7.33\\ 	
			&$^1A_1 (\Ryd; n \ra 3p)$					& 7.02	&6.47	&7.00	&6.41	&7.36\\ 	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 8.28	&8.28	&8.28	&8.10	&8.17\\ 	
			&$^3B_1 (\Val; n \ra \pis)$					& 3.93	&3.73	&3.91	&3.62	&4.28\\ 	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.88	&4.99	&4.89	&4.90	&4.80\\ 	
			&$^3A_2 (\Val; n \ra \pis)$					& 5.35	&5.45	&5.37	&5.28	&5.36\\ 	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 6.79	&6.42	&6.83	&6.84	&6.63\\ 	
Cyclopropenethione&$^1A_2 (\Val; n \ra \pis)$				& 3.41	&3.53	&3.43	&3.38	&3.46\\ 	
			&$^1B_1 (\Val; n \ra \pis)$					& 3.45	&3.50	&3.43	&3.37	&3.82\\ 	
			&$^1B_2 (\Val; \pi \ra \pis)$				& 4.60	&4.91	&4.64	&4.72	&4.72\\ 	
			&$^1B_2 (\Ryd; n \ra 3s)$					& 5.34	&5.22	&5.34	&5.17	&5.41\\ 	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 5.46	&5.59	&5.49	&5.36	&5.36\\ 	
			&$^1B_2 (\Ryd; n \ra 3p)$					& 5.92	&5.82	&5.93	&5.77	&6.02\\ 	
			&$^3A_2 (\Val; n \ra \pis)$					& 3.28	&3.37	&3.30	&3.23	&3.30\\ 	
			&$^3B_1 (\Val; n \ra \pis)$					& 3.32	&3.38	&3.31	&3.26	&3.65\\ 	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.01	&4.24	&4.02	&4.12	&3.96\\ 	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 4.01	&4.16	&4.03	&4.04	&3.83\\ 	
Diacetylene	&$^1\Sigma_u^- (\Val; \pi \ra \pis)$			& 5.33	&5.51	&5.34	&5.49	&4.95 \\	
			&$^1\Delta_u 	(\Val; \pi \ra \pis)$			& 5.61	&5.76	&5.61	&5.72	&5.22 \\	
			&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$			& 4.10	&4.39	&4.08	&4.37	&3.79 \\	
			&$^3\Delta_u 	(\Val; \pi \ra \pis)$			& 4.78	&5.03	&4.80	&5.01	&4.43 \\	
Diazomethane	&$^1A_2 (\Val;\pi \ra \pis)$ 				&3.14	&3.37	&3.07	&3.34	&2.74	\\%
			&$^1B_1 (\Ryd;\pi \ra 3s)$ 				&5.54	&5.53	&5.45	&5.63	&5.23	\\%
			&$^1A_1 (\Val;\pi \ra \pis)$				&5.90	&6.00	&5.84	&5.97	&5.48	\\%
			&$^3A_2 (\Val;\pi \ra \pis)$ 				&2.79	&3.08	&2.83	&3.01	&2.44	\\%
			&$^3A_1 (\Val;\pi \ra \pis)$				&4.05	&4.25	&4.03	&4.20	&3.64	\\%
			&$^3B_1 (\Ryd;\pi \ra 3s)$ 				&5.35	&5.40	&5.31	&5.50	&5.08	\\%
			&$^3A_1 (\Ryd;\pi \ra 3p)$				&6.82	&7.04	&6.80	&7.09	&6.36	\\%
			&$^1A'' [\Fl]	(\Val;\pi \ra \pis)$			&0.71	&0.90	&0.68	&0.81	&0.24	\\%
Dinitrogen		&$^1\Pi_g (\Val;n \ra \pis)$ 				&9.34	&9.44	&9.34	&9.48	&9.16	\\%
			&$^1\Sigma_u^- (\Val;\pi \ra \pis)$			&9.88	&10.32	&9.88	&10.26	&9.33	\\%
			&$^1\Delta_u (\Val;\pi \ra \pis)$ 				&10.29	&10.86	&10.29	&10.79	&9.74	\\%
			&$^1\Sigma_g^+ (\Ryd)$ 					&12.98	&12.83	&13.01	&12.99	&13.01	\\%
			&$^1\Pi_u (\Ryd)$ 						&13.03	&13.15	&13.22	&13.32	&12.98	\\%
			&$^1\Sigma_u^+ (\Ryd)$ 					&13.09	&12.89	&13.12	&13.07	&13.09	\\%
			&$^1\Pi_u (\Ryd)$ 						&13.46	&13.96	&13.49	&14.00	&13.40	\\%
			&$^3\Sigma_u^+ (\Val;\pi \ra \pis)$			&7.70	&8.19	&7.68	&8.15	&7.25	\\%
			&$^3\Pi_g (\Val;n \ra \pis)$ 				&8.01	&8.19	&8.04	&8.20	&7.77	\\%
			&$^3\Delta_u (\Val;\pi \ra \pis)$ 				&8.87	&9.30	&8.87	&9.25	&8.36	\\%
			&$^3\Sigma_u^- (\Val;\pi \ra \pis)$			&9.66	&10.29	&9.68	&10.23	&9.14	\\%
Ethylene		&$^1B_{3u} (\Ryd;\pi \ra 3s)$ 				&7.39	&7.29	&7.35	&7.34	&7.17 	\\%
			&$^1B_{1u} (\Val;\pi \ra \pis)$ 				&7.93	&7.92	&7.91	&7.91	&7.69 	\\%
			&$^1B_{1g} (\Ryd;\pi \ra 3p)$ 				&8.08	&7.95	&8.03	&7.99	&7.84	\\%
			&$^3B_{1u} (\Val;\pi \ra \pis)$ 				&4.54	&4.59	&4.53	&4.59	&4.28 	\\%
			&$^3B_{3u} (\Ryd;\pi \ra 3s)$ 				&7.23	&7.19	&7.24	&7.23	&7.05	\\%
			&$^3B_{1g} (\Ryd;\pi \ra 3p)$ 				&7.98	&7.91	&7.98	&7.95	&7.80	\\%
Formaldehyde	&$^1A_2 (\Val; n \ra \pis)$ 				&3.98	&4.07	&3.97	&3.92	&3.90 	\\%
			&$^1B_2 (\Ryd;n \ra 3s)$ 					&7.23	&6.56	&7.18	&6.50	&7.62 	\\%
			&$^1B_2 (\Ryd;n \ra 3p)$ 					&8.13	&7.57	&8.07	&7.53	&8.45	\\%
			&$^1A_1 (\Ryd;n \ra 3p)$ 					&8.23	&7.52	&8.18	&7.47	&8.61 	\\%
			&$^1A_2 (\Ryd;n \ra 3p)$ 					&8.67	&8.04	&8.64	&7.99	&9.02	\\%
			&$^1B_1 (\Val;\sigma \ra \pis)$				&9.22	&9.32	&9.19	&9.17	&9.17	\\%
			&$^1A_1 (\Val;\pi \ra \pis)$				&9.43	&9.54	&9.48	&9.46	&9.05 	\\%
			&$^3A_2 (\Val;n \ra \pis)$ 					&3.58	&3.59	&3.57	&3.46	&3.48 	\\%
			&$^3A_1 (\Val;\pi \ra \pis)$				&6.06	&6.30	&6.05	&6.20	&5.71	\\%
			&$^3B_2 (\Ryd;n \ra 3s)$ 					&7.06	&6.44	&7.03	&6.39	&7.44 	\\%
			&$^3B_2 (\Ryd;n \ra 3p)$ 					&7.94	&7.45	&7.92	&7.41	&8.23	\\%
			&$^3A_1 (\Ryd;n \ra 3p)$ 					&8.10	&7.44	&8.08	&7.40	&8.46	\\%
			&$^3B_1 (\Ryd;n \ra 3d)$ 					&8.42	&8.52	&8.41	&8.39	&8.32 	\\%
			&$^1A^" [\Fl] (\Val;n \ra \pis)$				&2.80	&2.97	&2.84	&2.71	&2.77 	\\%
Formamide	&$^1A'' (\Val;n \ra \pis)$					&5.65	&5.69	&5.66	&5.45	&5.75	\\%
			&$^3A'' (\Val;n \ra \pis)$					&5.38	&5.36	&5.38	&5.15	&5.42	\\%
			&$^3A' (\Val;\pi \ra \pis)$					&5.81	&5.99	&5.82	&5.88	&5.63	\\%
Furan		&$^1A_2 (\Ryd; \pi \ra 3s)$				& 6.09 	&6.06	&6.08	&6.12	&5.95\\
			&$^1B_2 (\Val; \pi \ra \pis)$				& 6.37 	&6.45	&6.34	&6.47	&6.15\\
			&$^1A_1 (\Val; \pi \ra \pis)$				& 6.56 	&6.77	&6.58	&6.76	&6.48\\
			&$^1B_1  (\Ryd; \pi \ra 3p)$				& 6.64	&6.59	&6.63	&6.64	&6.49\\
			&$^1A_2  (\Ryd; \pi \ra 3p)$				& 6.81 	&6.75	&6.80	&6.82	&6.67\\
			&$^1B_2  (\Ryd; \pi \ra 3p)$				& 7.24    	&7.25	&7.23	&7.29	&7.09 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.20    	&4.43	&4.22	&4.41	&3.91 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 5.46    	&5.66	&5.48	&5.59	&5.23 \\	
			&$^3A_2 (\Ryd; \pi \ra 3s)$				& 6.02    	&6.01	&6.02	&6.08	&5.89 \\	
			&$^3B_1 (\Ryd; \pi \ra 3p)$				& 6.59    	&6.55	&6.59	&6.61	&6.45 \\	
Glyoxal		&$^1A_u (\Val; n \ra \pis)$					& 2.88	&2.91	&2.88	&2.83	&2.83 \\	
			&$^1B_g (\Val; n \ra \pis)$					& 4.24	&4.44	&4.27	&4.27	&4.23 \\	
			&$^1B_g (\Val; n \ra \pis)$					& 6.57 	&6.51	&6.58	&6.50	&6.80 \\	
			&$^1B_u (\Ryd; n \ra 3p)$					& 7.71	&7.16	&7.67	&7.18	&7.86 \\	
			&$^3A_u (\Val; n \ra \pis)$					& 2.49	&2.47	&2.49	&2.39	&2.40 \\	
			&$^3B_g (\Val; n \ra \pis)$					& 3.89	&3.96	&3.90	&3.82	&3.85 \\	
			&$^3B_u (\Val; \pi \ra \pis)$				& 5.15	&5.42	&5.17	&5.33	&4.83 \\	
			&$^3A_g (\Val; \pi \ra \pis)$				& 6.30	&6.56	&6.30	&6.45	&5.93 \\	
Hydrogen chloride	 & $^1\Pi (\mathrm{CT})$				&7.84	&7.96	&7.84	&7.97	&7.79	\\%
Hydrogen sulfide &$^1A_2 (\Ryd;n \ra 4p)$ 				&6.18	&6.35	&6.19	&6.37	&6.05	\\%
			&$^1B_1 (\Ryd;n \ra 4s)$ 					&6.24	&6.30	&6.24	&6.34	&6.18	\\%
			&$^3A_2 (\Ryd;n \ra 4p)$ 					&5.81	&5.91	&5.82	&5.91	&5.67	\\%
			&$^3B_1 (\Ryd;n \ra 4s)$ 					&5.88	&5.94	&5.88	&5.96	&5.81	\\%
Imidazole		&$^1A'' (\Ryd; \pi \ra 3s)$					& 5.71 	&5.69	&5.71	&5.75	&5.61 \\	
			&$^1A' (\Val; \pi \ra \pis)$					& 6.41	&6.51	&6.41	&6.50	&6.31 \\	
			&$^1A'' (\Val; n \ra \pis)$					& 6.50	&6.47	&6.50	&6.51	&6.39 \\	
			&$^3A' (\Val; \pi \ra \pis)$					& 4.73	&4.94	&4.75	&4.92	&4.47 \\	
			&$^3A'' (\Ryd; \pi \ra 3s)$					& 5.66	&5.66	&5.67	&5.72	&5.57 \\	
			&$^3A' (\Val; \pi \ra \pis)$					& 5.74	&5.94	&5.74	&5.93	&5.49 \\	
			&$^3A'' (\Val; n \ra \pis)$					& 6.31	&6.36	&6.33	&6.31	&6.26 \\	
Isobutene		&$^1B_1 (\Ryd; \pi \ra 3s)$				& 6.46	&6.37	&6.45	&6.43	&6.33 \\	
			&$^1A_1 (\Ryd; \pi \ra 3p)$				& 7.01   	&6.95	&7.00	&6.97	&6.82 \\	
			&$^3A_1 (\Val; (\pi \ra \pis)$				& 4.53   	&4.62	&4.53	&4.62	&4.30 \\	
Ketene		&$^1A_2 (\Val;\pi \ra \pis)$ 				&3.86	&4.17	&3.88	&4.11	&3.67 	\\%
			&$^1B_1 (\Ryd;n \ra 3s)$ 					&6.01	&5.94	&5.96	&6.03	&5.87	\\%
			&$^1A_2 (\Ryd;\pi \ra 3p)$ 				&7.18	&7.09	&7.16	&7.18	&7.07	\\%
			&$^3A_2 (\Val;n \ra \pis)$ 					&3.77	&3.98	&3.78	&3.92	&3.56 	\\%
			&$^3A_1 (\Val;\pi \ra \pis)$ 				&5.61	&5.72	&5.61	&5.67	&5.39 	\\%
			&$^3B_1 (\Ryd;n \ra 3s)$ 					&5.79	&5.77	&5.76	&5.85	&5.67	\\%
			&$^3A_2 (\Ryd;\pi \ra 3p)$ 				&7.12	&7.06	&7.12	&7.15	&7.03 	\\%
			&$^1A^" [\Fl] (\Val;\pi \ra \pis)$	&1.00		&1.26	&1.00	&1.19	&0.67	\\%
Methanimine	&$^1A^" (\Val; n \ra \pis)$ 					&5.23	&5.32	&5.20	&5.29	&5.05	\\%
			&$^3A^" (\Val; n \ra \pis)$					&4.65	&4.65	&4.61	&4.61	&4.44	\\%
Methylenecyclopropene&	$^1B_2 (\Val; \pi \ra \pis)$			& 4.28	&4.51	&4.31	&4.46	&4.18 \\	
			&$^1B_1 (\Ryd; \pi \ra 3s)$				& 5.44	&5.35	&5.44	&5.38	&5.26 \\	
			&$^1A_2 (\Ryd; \pi \ra 3p)$				& 5.96	&5.85	&5.95	&5.87	&5.78 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 3.49	&3.64	&3.50	&3.61	&3.30\\
			&$^3A_1 (\Val; \pi \ra \pis)$				& 4.74	&4.81	&4.74	&4.80	&4.51\\ 	
Nitrosomethane&$^1A'' (\Val;n \ra \pis)$					&1.96	&1.98	&1.96	&1.88	&1.72	\\%
			&$^1A' (\Ryd;n \ra 3s/3p)$ 				&6.40	&5.84	&6.31	&5.86	&6.48	\\%
			&$^3A'' (\Val;n \ra \pis)$					&1.16	&1.12	&1.14	&1.03	&0.84	\\%
			&$^3A' (\Val;\pi \ra \pis)$					&5.60	&5.74	&5.51	&5.75	&5.04	\\%
			&$^1A'' [\Fl]	(\Val;n \ra \pis)$				&1.67	&1.68	&1.69	&1.55	&1.40	\\%
Propynal		& $^1A'' (\Val; n \ra \pis)$					& 3.80 	&3.96	&3.82	&3.78	&3.81\\ 	
			&$^1A'' (\Val; \pi \ra \pis)$					& 5.54	&5.71	&5.51	&5.73	&5.20\\ 	
			&$^3A'' (\Val; n \ra \pis)$					& 3.47	&3.53	&3.49	&3.38	&3.45\\ 	
			&$^3A' (\Val; \pi \ra \pis)$					& 4.47	&4.71	&4.43	&4.67	&4.10\\ 	
Pyrazine		&$^1B_{3u}  (\Val; n \ra \pis)$				& 4.15	&4.14	&4.14	&4.17	&4.13\\ 	
			&$^1A_{u}  (\Val; n \ra \pis)$				& 4.98	&4.86	&4.97	&4.88	&5.21\\ 	
			&$^1B_{2u}  (\Val; \pi \ra \pis)$				& 5.02	&5.14	&5.03	&5.47	&4.88\\ 	
			&$^1B_{2g}  (\Val; n \ra \pis)$				& 5.71	&5.86	&5.71	&5.87	&5.67\\ 	
			&$^1A_{g}  (\Ryd; n \ra 3s)$				& 6.65	&6.20	&6.66	&6.30	&6.96\\ 	
			&$^1B_{1g}  (\Val; n \ra \pis)$				& 6.74	&6.67	&6.73	&6.67	&7.00\\ 	
			&$^1B_{1u}  (\Val; \pi \ra \pis)$				& 6.88	&6.89	&6.86	&6.88	&6.66\\ 	
			&$^1B_{1g}  (\Ryd; \pi \ra 3s)$				& 7.21	&7.21	&7.20	&7.27	&7.18\\ 	
			&$^1B_{2u}  (\Ryd; n \ra 3p)$				& 7.24	&6.74	&7.25	&	 	&\\
			&$^1B_{1u}  (\Ryd; n \ra 3p)$				& 7.44	&7.03	&7.45	&	 	&\\
			&$^3B_{3u}  (\Val; n \ra \pis)$				& 3.59 	&3.60	&3.59	&3.62	&3.52\\ 	
			&$^3B_{1u}  (\Val; \pi \ra \pis)$				& 4.35	&4.60	&4.39	&4.57	&4.05\\ 	
			&$^3B_{2u}  (\Val; (\pi \ra \pis)$				& 4.39	&4.57	&4.40	&4.59	&4.10 \\	
			&$^3A_{u}  (\Val; n \ra \pis)$				& 4.93	&4.82	&4.93	&4.84	&5.15 \\	
			&$^3B_{2g}  (\Val; n \ra \pis)$				& 5.08	&5.19	&5.08	&	 	&\\
			&$^3B_{1u}  (\Val; \pi \ra \pis)$				& 5.28	&5.59	&5.29	&	 	&\\
Pyridazine		&$^1B_1 (\Val; n \ra \pis)$					& 3.83	&3.78	&3.83	&3.79	&3.86 \\	
			&$^1A_2 (\Val; n \ra \pis)$					& 4.37   	&4.26	&4.37	&4.27	&4.60 \\	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 5.26 	&5.43	&5.29	&5.44	&5.18 \\	
			&$^1A_2 (\Val; n \ra \pis)$					& 5.72	&5.79	&5.74	&5.81	&5.74 \\	
			&$^1B_2  (\Ryd; n \ra 3s)$				& 6.17	&5.59	&6.17	&5.69	&6.67 \\	
			&$^1B_1 (\Val; n \ra \pis)$					& 6.37	&6.33	&6.37	&6.35	&6.62 \\	
			&$^1B_2 (\Val; \pi \ra \pis)$				& 6.75	&6.86	&6.74	&6.85	& 	\\
			&$^3B_1 (\Val; n \ra \pis)$					& 3.19	&3.18	&3.19	&3.19	&3.12 \\	
			&$^3A_2 (\Val; n \ra \pis)$					& 4.11	&4.01	&4.11	&4.02	&4.22 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 4.82	&5.07	&4.83	&5.06	&4.46 \\	
Pyridine		&$^1B_1 (\Val; n \ra \pis)$					& 4.95 	&4.99	&4.96	&4.98	&4.99 \\ 	
			&$^1B_2 (\Val; \pi \ra \pis)$				& 5.14	&5.32	&5.17	&5.33	&5.08 \\ 	
			&$^1A_2 (\Val; n \ra \pis)$					& 5.40	&5.28	&5.40	&5.27	&5.70 \\	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 6.62	&6.21	&6.63	&6.31	&7.17 \\	
			&$^1A_1 (\Ryd; n \ra 3s)$					& 6.76	&6.68	&6.76	&6.65	&6.39 \\	
			&$^1A_2 (\Ryd; \pi \ra 3s)$				& 6.82	&6.79	&6.81	&6.83	&6.65 \\	
			&$^1B_1 (\Ryd; \pi \ra 3p)$				& 7.39	&7.34	&7.38	&7.38	&7.21 \\	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 7.39	&7.45	&7.39	&7.48	&7.27 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 4.30	&4.53	&4.33	&4.53	&4.06 \\	
			&$^3B_1 (\Val; n \ra \pis)$					& 4.46	&4.48	&4.46	&4.47	&4.43 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.79	&4.98	&4.79	&4.98	&4.49 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 5.04	&5.29	&5.05	&5.28	&4.75 \\	
			&$^3A_2 (\Val; n \ra \pis)$					& 5.36	&5.24	&5.35	&5.23	&5.62 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 6.24	&6.39	&6.25	&6.35	&5.98 \\	
Pyrimidine		&$^1B_1 (\Val; n \ra \pis)$					& 4.44	&4.41	&4.44	&4.37	&4.54 \\	
			&$^1A_2 (\Val; n \ra \pis)$					& 4.85	&4.77	&4.86	&4.73	&5.06 \\	
			&$^1B_2 (\Val; \pi \ra \pis)$				& 5.38	&5.54	&5.41	&5.52	&5.33 \\	
			&$^1A_2 (\Val; n \ra \pis)$					& 5.92	&5.96	&5.93	&5.93	&6.08 \\	
			&$^1B_1 (\Val; n \ra \pis)$					& 6.26	&6.25	&6.26	&6.22	&6.52 \\	
			&$^1B_2  (\Ryd; n \ra 3s)$				& 6.70	&6.20	&6.72	&6.25	&7.11 \\	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 6.88	&6.84	&6.87	&6.83	&6.52 \\	
			&$^3B_1 (\Val; n \ra \pis)$					& 4.09	&4.07	&4.10	&4.05	&4.12 \\	
			&$^3A_2 (\Val; n \ra \pis)$					& 4.66	&4.60	&4.66	&4.58	&4.73 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.96	&5.17	&4.96	&5.14	&4.63 \\	
 Pyrrole		&$^1A_2 (\Ryd; \pi \ra 3s)$				& 5.24	&5.23	&5.24	&5.30	&5.14 \\	
			&$^1B_1 (\Ryd; \pi \ra 3p)$				& 6.00 	&5.91	&5.98	&5.94	&5.89 \\	
			&$^1A_2 (\Ryd; \pi \ra 3p)$				& 6.00	&5.96	&6.01	&6.03	&5.91 \\	
			&$^1B_2 (\Val; (\pi \ra \pis)$				& 6.26 	&6.30	&6.25	&6.35	&6.11 \\	
			&$^1A_1 (\Val; \pi \ra \pis)$				& 6.30 	&6.47	&6.32	&6.47	&6.29 \\	
			&$^1B_2 (\Ryd; \pi \ra 3p)$				& 6.83	&6.89	&6.83	&6.91	&6.69 \\	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 4.51	&4.72	&4.53	&4.71	&4.26 \\	
			&$^3A_2 (\Ryd; \pi \ra 3s)$				& 5.21	&5.20	&5.21	&5.27	&5.11 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 5.45	&5.66	&5.46	&5.62	&5.23 \\	
			&$^3B_1 (\Ryd; \pi \ra 3p)$				& 5.91	&5.86	&5.92	&5.89	&5.84 \\	
Streptocyanine &$^1B_2 (\Val;\pi \ra \pis)$ 				&7.13	&7.20	&7.13	&7.00	&7.16	\\%
			&$^3B_2 (\Val;\pi \ra \pis)$ 				& 5.47	&5.60	&5.48	&5.55	&5.33	\\%
Tetrazine		&$^1B_{3u}  (\Val; n \ra \pis)$				& 2.47	&2.38	&2.46	&2.42	&2.42 \\	
			&$^1A_{u}  (\Val; n \ra \pis)$				& 3.69	&3.53	&3.67	&3.58	&3.87 \\	
			&$^1B_{1g}  (\Val; n \ra \pis)$				& 4.93	&5.02	&4.91	&5.04	&4.97 \\	
			&$^1B_{2u}  (\Val; \pi \ra \pis)$				& 5.21	&5.31	&5.23	&5.31	&5.08 \\	
			&$^1B_{2g}  (\Val; n \ra \pis)$				& 5.45	&5.64	&5.46	&5.68	&5.13 \\	
			&$^1A_{u}  (\Val; n \ra \pis)$				& 5.53	&5.56	&5.52	&5.59	&5.49 \\	
			&$^1B_{2g}  (\Val; n \ra \pis)$				& 6.12	&6.18	&6.13	&6.21	&6.50 \\	
			&$^1B_{1g}  (\Val; n \ra \pis)$				& 6.91	&6.95	&6.92	&6.97	&6.59 \\	
			&$^3B_{3u}  (\Val; n \ra \pis)$				& 1.85	&1.81	&1.85	&1.85	&1.74 \\	
			&$^3A_{u}  (\Val; n \ra \pis)$				& 3.45	&3.31	&3.44	&3.35	&3.54 \\	
			&$^3B_{1g}  (\Val; n \ra \pis)$				& 4.20	&4.27	&4.20	&4.27	&4.06 \\	
			&$^3B_{2u}  (\Val; \pi \ra \pis)$				& 4.52	&4.77	&4.52	&4.76	&4.06 \\	
			&$^3B_{2g}  (\Val; n \ra \pis)$				& 5.04	&5.15	&5.05	&5.16	&4.86 \\	
			&$^3A_{u}  (\Val; n \ra \pis)$				& 5.11	&5.13	&5.11	&5.16	&5.07 \\	
			&$^3B_{1u}  (\Val; \pi \ra \pis)$				& 5.42	&5.70	&5.42	&5.67	&5.06 \\	
Thioacetone	&$^1A_2 (\Val; n \ra \pis)$					& 2.53 	&2.63	&2.55	&2.47	&2.50 \\	
			&$^1B_2 (\Ryd; n \ra 4s)$					& 5.56 	&5.50	&5.55	&5.47	&5.65\\
			&$^1A_1 (\Val; \pi \ra \pis)$				& 5.88	&6.09	&5.90	&5.87	&5.53 \\	
			&$^1B_2 (\Ryd; n \ra 4p)$					& 6.51	&6.44	&6.51	&6.43	&6.53 \\	
			&$^1A_1 (\Ryd; n \ra 4p)$					& 6.61	&6.53	&6.61	&6.48	&6.64 \\	
			&$^3A_2 (\Val; n \ra \pis)$					& 2.33 	&2.33	&2.34	&2.20	&2.26 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 3.45	&3.59	&3.46	&3.52	&3.17 \\	
Thioformaldehyde&$^1A_2 (\Val;n \ra \pis)$ 				&2.22	&2.34	&2.23	&2.24	&2.05	\\%
			&$^1B_2 (\Ryd;n \ra 4s)$ 					&5.96	&5.82	&5.91	&5.80	&5.94 	\\%
			&$^1A_1 (\Val;\pi \ra \pis)$				&6.38	&6.71	&6.48	&6.57	&5.98 	\\%
			&$^3A_2 (\Val;n \ra \pis)$ 					&1.94	&1.94	&1.94	&1.86	&1.77	\\%
			&$^3A_1 (\Val;\pi \ra \pis)$				& 3.43	&3.48	&3.38	&3.45	&3.07 	\\%
			&$^3B_2 (\Ryd;n \ra 4s)$ 					&5.72	&5.64	&5.72	&5.62	&5.71	\\%
			&$^1A_2 [\Fl] (\Val;n \ra \pis)$				&1.95	&2.09	&1.97	&1.92	&1.80	\\%
Thiophene	&$^1A_1 (\Val; \pi \ra \pis)$				& 5.64	&5.75	&5.65	&5.72	&5.61 \\	
			&$^1B_2 (\Val; \pi \ra \pis)$				& 5.98	&6.07	&5.96	&6.07	&5.79 \\	
			&$^1A_2 (\Ryd; \pi \ra 3s)$				& 6.14	&6.07	&6.14	&6.15	&6.03 \\	
			&$^1B_1 (\Ryd; \pi \ra 3p)$				& 6.14	&6.15	&6.14	&6.24	&6.02 \\	
			&$^1A_2 (\Ryd; \pi \ra 3p)$				& 6.21	&6.35	&6.25	&6.35	&6.14 \\	
			&$^1B_1 (\Ryd; \pi \ra 3s)$				& 6.49	&6.48	&6.50	&6.51	&6.43 \\	
			&$^1B_2 (\Ryd; \pi \ra 3p)$				& 7.29 	&7.26	&7.29	&7.34	&7.18 \\ 	
			&$^3B_2 (\Val; \pi \ra \pis)$				& 3.92	&4.12	&3.94	&4.11	&3.65 \\	
			&$^3A_1 (\Val; \pi \ra \pis)$				& 4.76	&4.91	&4.77	&4.86	&4.56 \\	
			&$^3B_1 (\Ryd; \pi \ra 3p)$				& 5.93	&6.00	&5.95	&6.09	&5.83 \\	
			&$^3A_2 (\Ryd; \pi \ra 3s)$				& 6.08	&6.03	&6.09	&6.11	&5.97 \\	
Thiopropynal	&$^1A''  (\Val; n \ra \pis)$					& 2.03	&2.20	&2.05	&2.08	&1.86 \\	
			&$^3A''   (\Val; n \ra \pis)$					& 1.80	&1.84	&1.81	&1.74	&1.63 \\	
Triazine		&$^1A_1'' (\Val; n \ra \pis)$				& 4.72	&4.64	&4.73	&4.58	&4.83 \\	
			&$^1A_2'' (\Val; n \ra \pis)$				& 4.75	&4.75	&4.74	&4.69	&4.99 \\	
			&$^1E'' (\Val; n \ra \pis)$					& 4.78	&4.72	&4.78	&4.66	&4.95 \\	
			&$^1A_2' (\Val; \pi \ra \pis)$				& 5.75	&5.89	&5.78	&5.83	&5.78 \\	
			&$^1A_1' (\Val; \pi \ra \pis)$				& 7.24	&7.32	&7.24	&7.18	&6.78 \\	
			&$^1E' (\Ryd; n \ra 3s)$					& 7.32	&6.87	&7.35	&6.89	&7.68 \\	
			&$^1E'' (\Val; n \ra \pis)$					& 7.78	&7.71	&7.79	&	 	&\\
			&$^1E' (\Val; \pi \ra \pis)$					& 7.94	&7.63	&7.92	&7.65	&7.88 \\	
			&$^3A_2'' (\Val; n \ra \pis)$				& 4.33	&4.32	&4.33	&4.29	&4.35 \\	
			&$^3E'' (\Val; n \ra \pis)$					& 4.51	&4.46	&4.51	&4.42	&4.59 	\\
			&$^3A_1'' (\Val; n \ra \pis)$				& 4.73	&4.65	&4.75	&4.59	&4.53 	\\
			&$^3A_1' (\Val; \pi \ra \pis)$				& 4.85	&5.12	&4.88	&5.10	&4.97 	\\
			&$^3E' (\Val; \pi \ra \pis)$					& 5.59	&5.88	&5.61	&5.82	&5.32 	\\
			&$^3A_2' (\Val; (\pi \ra \pis)$				& 6.62	&6.76	&6.63	&6.63	&6.27 	\\
Water		& $^1B_1 (\Ryd; n \ra 3s)$ 				&7.62	&7.23	&7.65	&7.18	&7.84	\\%
			& $^1A_2 (\Ryd; n \ra 3p)$ 				&9.41	&8.89	&9.43	&8.84	&9.63	\\%
			& $^1A_1 (\Ryd; n \ra 3s)$ 				&9.99	&9.58	&10.00	&9.52	&10.22	\\%
			& $^3B_1 (\Ryd; n \ra 3s)$ 				&7.25	&6.91	&7.28	&6.86	&7.41	\\%
			& $^3A_2 (\Ryd; n \ra 3p)$ 				&9.24 	&8.77	&9.26	&8.72	&9.43	\\%
			& $^3A_1 (\Ryd; n \ra 3s)$ 				&9.54	&9.20	&9.56	&9.15	&9.70	\\%
 \end{longtable}	
  \end{footnotesize}	

\begin{figure}
  \includegraphics[width=\linewidth,viewport=2cm 22cm 19cm 27.5cm,clip]{Fig-S1.pdf}%DJ to T2: NE PAS CHANGER
  \caption{Histograms of the errors (in eV) obtained with ADC(2), ADC(2.5), and ADC(3) taking the TBE/\emph{aug}-cc-pVTZ values of Refs.~\citenum{Loo18a} and \citenum{Loo20a} as reference (as in Fig.~1 in the main text). 
  ``Count'' refers to the number of transitions in each group.  Note the difference of scaling in the vertical axes.}
  \label{Fig-1}
\end{figure}

\clearpage 

\section{0-0 energies}

For the 0-0 energies, we used the (EOM-)CCSD/\emph{def2}-TZVPP geometries available in the Supporting Information of Ref.~\citenum{Loo19a}. We reproduce below the experimental values together with the literature references and the ZPVE
corrections (mostly determined at the B3LYP/6-31+G(d) level, see Ref. \citenum{Loo19a} for details). Two ``large'' (10 non-hydrogen atoms) molecules have been added to the original 
set: \emph{p}-diisocyano-benzene and tetrafluorobenzene. The geometries are given below in the same format as in Ref.~\citenum{Loo19a}.

%
% Table-S-2
% 
\renewcommand*{\arraystretch}{.65}
\LTcapwidth=\textwidth
\begin{footnotesize}
\begin{longtable}{ll|cccc}
\caption{Experimental 0-0 energies and symmetries for the set of 0-0 energies. The experimental 0-0 energies are reported in both cm$^{-1}$ (the unit used in most experimental works) and
eV. The ZPVE are also indicated in eV in the rightmost column.
} \label{Table-SI-2}\\
\hline 
		&	   			& \multicolumn{3}{c}{Experimental reference} &\\
 Molecule & State 	&  cm$^{-1}$ & eV	& Ref. 		& $\Delta^{\mathrm{ZPVE}}$\\	
\hline
\endfirsthead
\hline 
		&	   			& \multicolumn{3}{c}{Experimental reference}& \\
 Molecule & State 	&  cm$^{-1}$ & eV	& Ref. 		& $\Delta^{\mathrm{ZPVE}}$\\	
\hline
\endhead
\hline \multicolumn{6}{r}{{Continued on next page}} \\
\endfoot
\hline
\begin{scriptsize}
$^a$ in nm; $^b$ "best estimate"
\end{scriptsize}
\endlastfoot
Acetaldehyde			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&29769		&3.691	&\citenum{Liu95}	&-0.070	\\
Acetone				&$^1A_2$ ($n \rightarrow \pi^\star$) 			&30435		&3.773	&\citenum{Bab83}	&-0.058	\\
Acetyl cyanide			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&27511		&3.411	&\citenum{Yoo99}	&-0.053	\\
Acetylene				&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&42197.7		&5.232	&\citenum{Her66}	&-0.077	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 		&54116		&6.710	&\citenum{Foo73}	&-0.136	\\
Acrolein				&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&25858.1		&3.206	&\citenum{Hol63}	&-0.089	\\
Aniline				&$^1A^{''}$ ($\pi \rightarrow \pi^\star$) 		&34029		&4.219	&\citenum{Sin96}	&-0.191	\\
Benzene				&$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&38086.7		&4.722	&\citenum{Chr98}	&-0.162	\\
Benzonitrile			&$^1B_1$ ($\pi \rightarrow \pi^\star$)		&36513		&4.527	&\citenum{Bor07d}	&-0.145	\\
Benzoquinone			&$^1B_{1g}$ ($n \rightarrow \pi^\star$)		&20045		&2.485	&\citenum{Ter79}	&-0.080	\\
CCl$_2$				&$^1B_1$								&17256.9		&2.140	&\citenum{Ric08}	&0.010	\\
CClF					&$^1A^{''}$ 							&25277.8		&3.134	&\citenum{Kar93}	&-0.001	\\
CF$_2$				&$^1B_1$								&37226		&4.615	&\citenum{Mat67}	&-0.008	\\
Cyanoacetylene		&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&38484.9		&4.772	&\citenum{Job66a}	&-0.118	\\
					&$^1\Delta$  ($\pi \rightarrow \pi^\star$) 		&44221		&5.483	&\citenum{Job66b}	&-0.119	\\
Cyanoformaldehyde		&$^1A^{''}$ ($n \rightarrow \pi^\star$)		&26283.37	&3.259	&\citenum{Kar91b}	&-0.063	\\
Cyanogen				&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&45399.85	&5.629	&\citenum{Fis72}	&-0.086	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 	     	&			&5.96	&\citenum{Hal97}	&-0.078	\\
2-Cyclopenten-1-one		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&27210		&3.374	&\citenum{Che98c}	&-0.096	\\
Diacetylene			&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&34912.37	&4.329	&\citenum{Har77}	&-0.125	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 		&40845		&5.064	&\citenum{Ban92}	&-0.192	\\
\emph{p}-Dicyano-benzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&35120		&4.354	&\citenum{Fuj92}	&-0.140	\\%N
\emph{p}-Diethynylbenzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&34255		&4.247	&\citenum{Ste03}	&-0.134	\\%N
\emph{p}-Difluoro-benzene&$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&36838		&4.567	&\citenum{Kni88}	&-0.160	\\
Difluorodiazirine 		&$^1B_1$ ($n \rightarrow \pi^\star$)			&28374.21	&3.518	&\citenum{Sie90}	&-0.072	\\
2,6-Difluoro-pyridine		& $^1B_2$ ($\pi \rightarrow \pi^\star$)		&37820		&4.689	&\citenum{Nib03}	&-0.149	\\
\emph{p}-Diisocyano-benzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)	&35566		&4.410	&\citenum{Meh15}	&-0.137	\\
Fluoro-benzene			&$^1B_2$ ($\pi \rightarrow \pi^\star$)		&37813		&4.688	&\citenum{But07}	&-0.161	\\
Formaldehyde			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&28188.02	&3.495	&\citenum{Clo83}	&-0.085	\\
Formic acid			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&37413.39	&4.639	&\citenum{Bea01}	&-0.096	\\
Formylchloride			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&32760		&4.062	&\citenum{Din99}	&-0.069	\\
Formylfluoride			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&37491.7		&4.648	&\citenum{Cra97}	&-0.063	\\
Glyoxal				&$^1A_u$ ($n \rightarrow \pi^\star$) 			&21973.43	&2.724	&\citenum{Pad67}	&-0.060	\\
H$_2$C$_3$			&$^1A_2$ ($\pi \rightarrow \pi^\star$) 		&13677		&1.696	&\citenum{Sta12}	&-0.059	\\
HCN					&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&52256.4		&6.479	&\citenum{Her66}	&-0.120	\\
HCP					&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&34769.9		&4.311	&\citenum{Her66}	&-0.087	\\
HNO					&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&13154.4		&1.631	&\citenum{Her66}	&-0.029	\\
HPO					&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&19032.78	&2.360	&\citenum{Tac02}	&-0.043	\\
HPS					&$^1A^{''}$ ($\sigma \rightarrow \pi^\star$) 	&12291.4		&1.524	&\citenum{Gri13b}	&-0.019	\\
HSiF					&$^1A^{''}$ 							&23260.021	&2.884	&\citenum{Har95}	&-0.037	\\
\emph{cis}-Hydroquinone	& $^1A_1$ ($\pi \rightarrow \pi^\star$) 		&33534.782	&4.158	&\citenum{Hum93}	&-0.156	\\%N
\emph{trans}-Hydroquinone& $^1B_u$ ($\pi \rightarrow \pi^\star$) 		&33500.054	&4.153	&\citenum{Hum93}	&-0.159	\\%N
Isocyanogen			&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&42523		&5.272	&\citenum{Lyn07}	&-0.077		\\
Nitrosomethane		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&14408		&1.786	&\citenum{Ern78}	&-0.026		\\
Nitrosylcyanide			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&11339.9		&1.406	&\citenum{Dix85}	&0.004		\\
Oxalyl fluoride			&$^1A_u$ ($n \rightarrow \pi^\star$) 			&32445		&4.023	&\citenum{Liv79}	&-0.104		\\
Phenylacetylene		&$^1B_2$ ($\pi \rightarrow \pi^\star$) 		&35877.18	&4.448	&\citenum{Rib99}	&-0.158		\\
Phosgene				&$^1A_2$ ($n \rightarrow \pi^\star$) 			&32730		&4.058	&\citenum{Gid62}	&-0.089		\\
Propynal				&$^1A^{''}$ ($n \rightarrow \pi^\star$)		&26162.94	&3.244	&\citenum{Bra74}	&-0.092		\\
4H-pyran-4-one 		& $^1A^2$ ($n \rightarrow \pi^\star$) 		&28360		&3.516	&\citenum{Gor93}	&-0.122		\\
Pyrazine				&$^1B_{3u}$ ($n \rightarrow \pi^\star$) 		&30875.78	&3.828	&\citenum{Sie89}	&-0.209		\\
Pyrimidine				&$^1B_1$ ($n \rightarrow p$) 				&31188		&3.867	&\citenum{Fis03b}	&-0.174		\\
Selenoformaldehyde		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&13635		&1.691	&\citenum{Clo87}	&-0.062		\\
SiCl$_2$				&$^1B_1$ 							&30013.5		&3.721	&\citenum{Kar93b}	&-0.015		\\	
Silylidene				&$^1A_2$ (Ryd)						&15132.97	&1.876	&\citenum{Smi03}	&0.009	\\
					&$^1B_2$ (Ryd)						&29312.88	&3.634	&\citenum{Har97}	&0.018	\\
Tetrafluorobenzene		& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&36555		&4.532	&\citenum{Oku86}	&-0.136	\\
Tetrazine				&$^1B_{3u}$ ($n \rightarrow \pi^\star$) 		&18128.07	&2.248	&\citenum{Ker97}	&-0.093	\\
Thioacetaldehyde		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&			&2.22	&\citenum{Jud83}	&-0.064	\\
Thioacetone			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&			&2.33	&\citenum{Jud83}	&-0.047	\\
Thioacrolein			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&15124.6		&1.875	&\citenum{Jud84b}	&-0.050	\\
Thiocarbonyllbromide	&$^1A_2$ ($n \rightarrow \pi^\star$) 			&17992		&2.231	&\citenum{Sim87}	&-0.033	\\
Thiocarbonylchlorofluoride &$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&21657.4		&2.685	&\citenum{Sub74}	&-0.032	\\
					&$^2A^{'}$ ($\pi \rightarrow \pi^\star$) 		&35277		&4.374	&\citenum{Clo80}	&-0.066	\\
Thiocarbonylfluoride 		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&23477.1		&2.911	&\citenum{Mou70}	&-0.034	\\
Thioformaldehyde		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&16395.6		&2.033	&\citenum{Clo83}	&-0.066	\\
Thioformylchloride		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&18792		&2.330	&\citenum{Jud85b}	&-0.054	\\
Thiophosgene			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&18712.2		&2.320	&\citenum{Fuj07}	&-0.030	\\
					& $^2A_1$ ($\pi \rightarrow \pi^\star$) 		&34277.32	&4.250	&\citenum{Fuj07}	&-0.069	\\
Thiopropynal			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&14656.4		&1.817	&\citenum{Jud84c}	&-0.048	\\
Trifluoronitrosomethane	&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&13929.7		&1.727	&\citenum{Dye87}	&-0.017	\\
Acetaldehyde			&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&27240		&3.377&	\citenum{Mou85} 	&-0.074\\		
Acrolein				&$^3 A^{''}$ ($n \rightarrow \pi^\star$) 		&24247.3		&3.006&	\citenum{Hla13}	&-0.109\\	
Benzaldehyde			&$^3 A^{''}$ ($n \rightarrow \pi^\star$) 		&25183		&3.122&	\citenum{Ohm88} 	&-0.111\\
Benzoquinone			&$^3B_{1g}$ ($n \rightarrow \pi^\star$) 		&18370		&2.278&	\citenum{Koy71}	&-0.075\\
CHCl				&$^3  A^{''}$							&2163.28		&0.268&	\citenum{Tao08b} 	&0.007\\	
Cyanogen				&$^3\Sigma_u^+$ ($\pi \rightarrow \pi^\star$) 	&33289.9		&4.127&	\citenum{Cal63} 	&-0.110\\	
4-Cyclopentene-1,3-dione	&$^3B_1$ ($n \rightarrow \pi^\star$) 			&20540		&2.547&	\citenum{Spr09} 	&-0.074\\
2-Cyclopenten-1-one		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&25956.29	&3.218&	\citenum{Pil07}		&-0.111\\
Formaldehyde			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&25194.34	&3.124&	\citenum{Clo83} 	&-0.092\\	
Glyoxal				& $^3A_u$ ($n \rightarrow \pi^\star$) 		&19199		&2.380&	\citenum{Ott99c} 	&-0.056\\	
H$_2$C$_3$			&$^3B_1$ ($\pi \rightarrow \pi^\star$) 		&10354		&1.284&	\citenum{Sta12}	&-0.066\\
Oxalyl Chloride			&$^3A_u$ ($n \rightarrow \pi^\star$) 			&410.02$^a$ 	&3.024&	\citenum{Yos96}	&-0.085\\
Ozone				&$^3A_2$								&9553.021	&1.184&	\citenum{Bou98} 	&-0.061\\
Propynal				&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&24127.1		&2.991&	\citenum{Bir73} 	&-0.106\\	
4H-pyran-4-one 		&$^3A^2$ ($n \rightarrow \pi^\star$) 			&27291.5		&3.384&	\citenum{Hof08} 	&-0.134\\
4H-pyran-4-thione 		&$^3A^2$ ($n \rightarrow \pi^\star$) 			&16846.4		&2.089&	\citenum{Rut02} 	&-0.097\\
Pyrazine				&$^3B_{3u}$ ($n \rightarrow \pi^\star$) 		&26820.3		&3.325&	\citenum{Ott95} 	&-0.177\\
Pyrimidine				&$^3 B_1$  ($n \rightarrow \pi^\star$)  		&28534.0		&3.538&	\citenum{Ott93}		&-0.176\\
Selenoformaldehyde		&$^3A_2$ ($n \rightarrow \pi^\star$) 			&12171.0		&1.509&	\citenum{Jud88}	&-0.071\\
SiF$_2$				&$^3 B_1$							&26319.5		&3.263&	\citenum{Kar95}	&-0.002\\
SO$_2$				&$^3 B_1$							&25765.737	&3.195&	\citenum{Hua00} 	&-0.055\\	
Tetrazine				&$^3B_{3u}$ ($n \rightarrow \pi^\star$) 		&13608.0		&1.687&	\citenum{Liv71} 	&-0.061\\
Thioacetaldehyde		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&16293.8		&2.020&	\citenum{Jud87} 	&-0.060\\		
Thioacetone			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&17327.8		&2.148&	\citenum{Mou91}	&-0.045\\	
Thioacrolein			&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&14036.2		&1.740&	\citenum{Jud84b} 	&-0.070\\
Thioformaldehyde		&$^3A_2$ ($n \rightarrow \pi^\star$) 			&14507.39	&1.799&	\citenum{Clo83} 	&-0.080\\	
Thioformylchloride		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&17233.9		&2.137&	\citenum{Jud85b} 	&-0.050\\		
Thiophosgene			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&17493.788	&2.169&	\citenum{Fuj06} 	&-0.035\\	
Thiopropynal			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&13257.4		&1.644&	\citenum{Jud84c} 	&-0.064\\
Triazine				&$^3E^{"}$  ($n \rightarrow \pi^\star$) 		&335$^{a,b}$ 	&3.701&	\citenum{Oht83}	&-0.148\\
 \end{longtable}	
  \end{footnotesize}	


Cartesian coordinates  (in \AA) obtained at the (EOM-)CCSD/\emph{def2}-TZVPP level of theory for the two additional compounds.  
The notations of the excited states refer to the ground-state point group symmetry. 
    
\subsubsection{\emph{p}-Diisocyano-benzene}

\begin{singlespace}

Ground state
\begin{verbatim}
C       0.000000    1.210459    0.692565
C       0.000000    1.210459   -0.692565
C       0.000000    0.000000    1.377022
C       0.000000    0.000000   -1.377022
C       0.000000   -1.210459    0.692565
C       0.000000   -1.210459   -0.692565
C       0.000000    0.000000    3.932314
C       0.000000    0.000000   -3.932314
N       0.000000    0.000000    2.763434
N       0.000000    0.000000   -2.763434
H       0.000000    2.135125    1.244480
H       0.000000    2.135125   -1.244480
H       0.000000   -2.135125    1.244480
H       0.000000   -2.135125   -1.244480
\end{verbatim}

Excited state [$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)]
\begin{verbatim}
C       0.000000    1.238754    0.709424
C       0.000000    1.238754   -0.709424
C       0.000000   -0.000000    1.404087
C       0.000000   -0.000000   -1.404087
C       0.000000   -1.238754    0.709424
C       0.000000   -1.238754   -0.709424
C       0.000000   -0.000000    3.944346
C       0.000000   -0.000000   -3.944346
N       0.000000   -0.000000    2.771103
N       0.000000   -0.000000   -2.771103
H       0.000000    2.159635    1.265112
H       0.000000    2.159635   -1.265112
H       0.000000   -2.159635    1.265112
H       0.000000   -2.159635   -1.265112
\end{verbatim}


    
\subsubsection{Tetrafluorobenzene}

Ground state
\begin{verbatim}
C       0.000000    1.190995    0.692100
C       0.000000    1.190995   -0.692100
C       0.000000    0.000000   -1.393333
C       0.000000   -1.190995   -0.692100
C       0.000000   -1.190995    0.692100
C       0.000000    0.000000    1.393333
F       0.000000    2.348323   -1.348963
F       0.000000    2.348323    1.348963
F       0.000000   -2.348323    1.348963
F       0.000000   -2.348323   -1.348963
H       0.000000    0.000000   -2.469482
H       0.000000    0.000000    2.469482
\end{verbatim}

Excited state [$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)]
\begin{verbatim}
C       1.178195    0.707583    0.063424
C       1.178195   -0.707583    0.063424
C       0.000000   -1.473594    0.163267
C      -1.178195   -0.707583    0.063424
C      -1.178195    0.707583    0.063424
C       0.000000    1.473594    0.163267
F       2.339183   -1.319369   -0.118329
F       2.339183    1.319369   -0.118329
F      -2.339183    1.319369   -0.118329
F      -2.339183   -1.319369   -0.118329
H       0.000000   -2.523792    0.389226
H       0.000000    2.523792    0.389226
\end{verbatim}

\end{singlespace}



\clearpage
%
% Table-S-2
% 
\renewcommand*{\arraystretch}{.65}
\LTcapwidth=\textwidth
\begin{footnotesize}
\begin{longtable}{ll|cccc}
\caption{0-0 energies computed with ADC(2), ADC(3), CC2, and CC3. All values are in eV, and they have been obtained on the basis of the corresponding \emph{aug}-cc-pVTZ frozen-core adiabatic energies
determined on the (EOM-)CCSD/\emph{def2}-TZVPP geometries. The ZPVE corrections are listed above.} \label{Table-SI-3}\\
\hline 
 Molecule & State 	&  ADC(2) & ADC(3) & CC2 & CC3 \\
\hline
\endfirsthead
\hline 
 Molecule & State 	&  ADC(2) & ADC(3) & CC2 & CC3 \\
\hline
\endhead
\hline \multicolumn{6}{r}{{Continued on next page}} \\
\endfoot
\hline
\endlastfoot
Acetaldehyde			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&3.455	&3.830	&3.671	&3.663	\\
Acetone				&$^1A_2$ ($n \rightarrow \pi^\star$) 			&3.430	&4.007	&3.671	&3.733	\\
Acetyl cyanide			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&3.136	&3.607	&3.348	&3.381	\\
Acetylene				&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&5.323	&4.753	&5.322	&5.163	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 		&6.797	&6.247	&6.808	&6.627	\\
Acrolein				&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&3.040	&3.445	&3.254	&3.229	\\
Aniline				&$^1A^{''}$ ($\pi \rightarrow \pi^\star$) 		&4.264	&4.165	&4.261	&4.169	\\
Benzene				&$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&4.930	&4.684	&4.904	&4.709	\\
Benzonitrile			&$^1B_1$ ($\pi \rightarrow \pi^\star$)		&4.735	&4.494	&4.711	&4.526	\\
Benzoquinone			&$^1B_{1g}$ ($n \rightarrow \pi^\star$)		&2.310	&2.788	&2.443	&2.502	\\
CCl$_2$				&$^1B_1$								&2.066	&1.986	&2.180	&2.232	\\
CClF					&$^1A^{''}$ 							&3.048	&2.978	&3.170	&3.198	\\
CF$_2$				&$^1B_1$								&4.504	&4.474	&4.632	&4.642	\\
Cyanoacetylene		&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&4.815	&4.323	&4.780	&4.693	\\
					&$^1\Delta$  ($\pi \rightarrow \pi^\star$) 		&5.483	&5.060	&5.480	&5.413	\\
Cyanoformaldehyde		&$^1A^{''}$ ($n \rightarrow \pi^\star$)		&3.133	&3.371	&3.309	&3.270	\\
Cyanogen				&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&5.721	&5.212	&5.696	&5.595	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 	     	&6.051	&5.529	&6.045	&5.907	\\
2-Cyclopenten-1-one		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&3.065	&3.734	&3.275	&3.355	\\
Diacetylene			&$^1\Sigma_u^-$ ($\pi \rightarrow \pi^\star$) 	&4.268	&3.927	&4.237	&4.243	\\
					&$^1\Delta_u$ ($\pi \rightarrow \pi^\star$) 		&4.966	&4.613	&4.958	&4.935	\\
\emph{p}-Dicyano-benzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&4.546	&4.308	&4.522	&4.351	\\
\emph{p}-Diethynylbenzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&4.455	&4.220	&4.434	&4.265	\\
\emph{p}-Difluoro-benzene&$^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&4.631	&4.519	&4.741	&4.525	\\
Difluorodiazirine 		&$^1B_1$ ($n \rightarrow \pi^\star$)			&3.488	&3.304	&3.477	&3.501	\\
2,6-Difluoro-pyridine		& $^1B_2$ ($\pi \rightarrow \pi^\star$)		&4.744	&4.647	&4.758	&4.644	\\
\emph{p}-Diisocyano-benzene& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)	&4.606	&4.372	&4.590	&4.407	\\
Fluoro-benzene			&$^1B_2$ ($\pi \rightarrow \pi^\star$)		&4.841	&4.648	&4.831	&4.664	\\
Formaldehyde			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&3.365	&3.548	&3.541	&3.482	\\
Formic acid			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&4.308	&4.886	&4.563	&4.588	\\
Formylchloride			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&3.839	&4.219	&4.075	&4.047	\\
Formylfluoride			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&4.410	&4.820	&4.661	&4.611	\\
Glyoxal				&$^1A_u$ ($n \rightarrow \pi^\star$) 			&2.662	&2.733	&2.727	&2.726	\\
H$_2$C$_3$			&$^1A_2$ ($\pi \rightarrow \pi^\star$) 		&1.952	&1.418	&1.930	&1.713	\\
HCN					&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&6.760	&5.963	&6.681	&6.409	\\
HCP					&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&4.458	&3.794	&4.432	&4.250	\\
HNO					&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.555	&1.403	&1.600	&1.637	\\
HPO					&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&2.087	&2.291	&2.242	&2.277	\\
HPS					&$^1A^{''}$ ($\sigma \rightarrow \pi^\star$) 	&1.460	&1.250	&1.522	&1.426	\\
HSiF					&$^1A^{''}$ 							&2.923	&2.684	&2.955	&2.886	\\
\emph{cis}-Hydroquinone	& $^1A_1$ ($\pi \rightarrow \pi^\star$) 		&4.119	&4.103	&4.125	&4.092	\\
\emph{trans}-Hydroquinone& $^1B_u$ ($\pi \rightarrow \pi^\star$) 		&4.111	&4.097	&4.127	&4.085	\\
Isocyanogen			&$^1\Sigma^-$ ($\pi \rightarrow \pi^\star$) 	&5.209	&5.168	&5.405	&5.108	\\
Nitrosomethane		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.666	&1.569	&1.749	&1.781	\\
Nitrosylcyanide			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.441	&1.165	&1.417	&1.446	\\
Oxalyl fluoride			&$^1A_u$ ($n \rightarrow \pi^\star$) 			&3.758	&4.209	&3.928	&3.988	\\
Phenylacetylene		&$^1B_2$ ($\pi \rightarrow \pi^\star$) 		&4.652	&4.409	&4.628	&4.445	\\
Phosgene				&$^1A_2$ ($n \rightarrow \pi^\star$) 			&3.727	&4.394	&3.956	&4.039	\\
Propynal				&$^1A^{''}$ ($n \rightarrow \pi^\star$)		&3.039	&3.430	&3.251	&3.241	\\
4H-pyran-4-one 		& $^1A^2$ ($n \rightarrow \pi^\star$) 		&3.168	&3.971	&3.422	&3.487	\\
Pyrazine				&$^1B_{3u}$ ($n \rightarrow \pi^\star$) 		&3.827	&3.797	&3.795	&3.799	\\
Pyrimidine				&$^1B_1$ ($n \rightarrow p$) 				&3.717	&3.909	&3.770	&3.818	\\
Selenoformaldehyde		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&1.659	&1.625	&1.812	&1.708	\\
SiCl$_2$				&$^1B_1$ 							&3.749	&3.541	&3.794	&3.697	\\	
Silylidene				&$^1A_2$ (Ryd)						&2.127	&1.557	&2.089	&1.850	\\
					&$^1B_2$ (Ryd)						&3.692	&3.224	&3.633	&3.579	\\
Tetrafluorobenzene		& $^1B_{2u}$ ($\pi \rightarrow \pi^\star$)		&4.532	&4.501	&4.553	&4.487	\\
Tetrazine				&$^1B_{3u}$ ($n \rightarrow \pi^\star$) 		&2.207	&2.185	&2.177	&2.246	\\
Thioacetaldehyde		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&2.145	&2.169	&2.300	&2.204	\\
Thioacetone			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&2.171	&2.361	&2.358	&2.298	\\
Thioacrolein			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.913	&1.828	&2.062	&1.923	\\
Thiocarbonyllbromide	&$^1A_2$ ($n \rightarrow \pi^\star$) 			&2.114	&2.237	&2.284	&2.233	\\
Thiocarbonylchlorofluoride &$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&2.582	&2.640	&2.756	&2.618	\\
					&$^2A^{'}$ ($\pi \rightarrow \pi^\star$) 		&4.112	&4.007	&4.542	&4.324	\\
Thiocarbonylfluoride 		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&2.889	&2.825	&3.029	&2.815	\\
Thioformaldehyde		&$^1A_2$ ($n \rightarrow \pi^\star$) 			&2.042	&1.911	&2.154	&2.038	\\
Thioformylchloride		&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&2.282	&2.277	&2.448	&2.337	\\
Thiophosgene			&$^1A_2$ ($n \rightarrow \pi^\star$) 			&2.240	&2.368	&2.425	&2.349	\\
					& $^2A_1$ ($\pi \rightarrow \pi^\star$) 		&3.948	&3.878	&4.411	&4.229	\\
Thiopropynal			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.845	&1.715	&1.971	&1.849	\\
Trifluoronitrosomethane	&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.666	&1.470	&1.717	&1.739	\\																	
Acetaldehyde			&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&3.037	&3.429	&3.214	&3.308	\\		
Acrolein				&$^3 A^{''}$ ($n \rightarrow \pi^\star$) 		&2.664	&3.172	&2.849	&2.946	\\	
Benzaldehyde			&$^3 A^{''}$ ($n \rightarrow \pi^\star$) 		&2.711	&3.333	&2.900	&3.050	\\
Benzoquinone			&$^3B_{1g}$ ($n \rightarrow \pi^\star$) 		&2.161	&2.522	&2.229	&2.351	\\
CHCl				&$^3  A^{''}$							&0.091	&0.010	&0.190	&0.270	\\	
Cyanogen				&$^3\Sigma_u^+$ ($\pi \rightarrow \pi^\star$) 	&4.329	&3.790	&4.263	&4.006	\\	
4-Cyclopentene-1,3-dione	&$^3B_1$ ($n \rightarrow \pi^\star$) 			&2.219	&2.765	&2.297	&2.499	\\
2-Cyclopenten-1-one		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&2.767	&3.549	&2.960	&3.137	\\
Formaldehyde			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&2.878	&3.092	&3.012	&3.067	\\	
Glyoxal				& $^3A_u$ ($n \rightarrow \pi^\star$) 		&2.247	&2.320	&2.308	&2.360	\\	
H$_2$C$_3$			&$^3B_1$ ($\pi \rightarrow \pi^\star$) 		&1.395	&1.115	&1.378	&1.308	\\
Oxalyl Chloride			&$^3A_u$ ($n \rightarrow \pi^\star$) 			&2.663	&3.238	&2.808	&3.004	\\
Ozone				&$^3A_2$								&1.377	&0.459	&1.051	&1.164	\\
Propynal				&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&2.628	&3.104	&2.804	&2.922	\\	
4H-pyran-4-one 		&$^3A^2$ ($n \rightarrow \pi^\star$) 			&2.892	&3.770	&3.122	&3.293	\\
4H-pyran-4-thione 		&$^3A^2$ ($n \rightarrow \pi^\star$) 			&1.934	&2.117	&2.095	&2.044	\\
Pyrazine				&$^3B_{3u}$ ($n \rightarrow \pi^\star$) 		&3.333	&3.242	&3.312	&3.301	\\
Pyrimidine				&$^3 B_1$  ($n \rightarrow \pi^\star$)  		&3.389	&3.527	&3.432	&3.486	\\
Selenoformaldehyde		&$^3A_2$ ($n \rightarrow \pi^\star$) 			&1.340	&1.403	&1.461	&1.475	\\
SiF$_2$				&$^3 B_1$							&2.932	&3.019	&2.992	&3.176	\\
SO$_2$				&$^3 B_1$							&2.774	&2.829	&2.804	&2.925	\\	
Tetrazine				&$^3B_{3u}$ ($n \rightarrow \pi^\star$) 		&1.666	&1.543	&1.642	&1.673	\\
Thioacetaldehyde		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&1.855	&1.941	&1.977	&1.986	\\		
Thioacetone			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&1.923	&2.149	&2.075	&2.108	\\	
Thioacrolein			&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&1.624	&1.628	&1.742	&1.712	\\
Thioformaldehyde		&$^3A_2$ ($n \rightarrow \pi^\star$) 			&1.675	&1.646	&1.761	&1.763	\\	
Thioformylchloride		&$^3A^{''}$ ($n \rightarrow \pi^\star$) 		&1.980	&2.050	&2.117	&2.115	\\		
Thiophosgene			&$^3A_2$ ($n \rightarrow \pi^\star$) 			&1.960	&2.158	&2.117	&2.141	\\	
Thiopropynal			&$^1A^{''}$ ($n \rightarrow \pi^\star$) 		&1.515	&1.501	&1.613	&1.613	\\
Triazine				&$^3E^{"}$  ($n \rightarrow \pi^\star$) 		&3.451	&3.730	&3.530	&3.643	\\
 \end{longtable}		
  \end{footnotesize}		

\clearpage

\bibliography{biblio-new}



\end{document} 

