\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,tabularx}
\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{\AD}{ADC(2)}
\newcommand{\CCD}{CC2}
\newcommand{\CCT}{CC3}
\newcommand{\STEOM}{STEOM-CCSD}
\newcommand{\AT}{ADC(3)}
\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{\Ryd}{\mathrm{R}}
\newcommand{\Val}{\mathrm{V}}
\newcommand{\Fl}{\mathrm{F}}
\newcommand{\ra}{\rightarrow}

\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


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of acetone.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Acetone			&$^1A_2 (\Val; n \ra \pis)$		&4.57$^a$,4.48$^b$		\\		
				&$^1B_2 (\Ryd; n \ra 3s)$		&6.81$^c$	\\	
				&$^1A_2 (\Ryd; n \ra 3p)$		&7.65$^b$	\\	
				&$^1A_1 (\Ryd; n \ra 3p)$		&7.75$^d$	\\	
				&$^1B_2 (\Ryd; n \ra 3p)$		&7.91$^c$	\\	
				&$^3A_2 (\Val; n \ra \pis)$		&4.20$^a$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&6.28$^e$		\\		
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,5o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$ and $\si^*_\text{CO}$ orbitals.
$^b$Using reference (6e,6o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$, $\si^*_\text{CO}$ and $3p_x$ orbitals. 
$^c$Using reference (6e,7o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$, $\si^*_\text{CO}$, 3s and $3p_z$ orbitals.
$^d$Using reference (6e,6o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$, $\si^*_\text{CO}$ and $3p_y$ orbitals.
$^e$Using reference (4e,4o) active space including valence $\pi$, $\si_\text{CO}$ and $\si^*_\text{CO}$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}

\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of acrolein.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Acrolein		&$^1A'' (\Val; n \ra \pis)$		&3.76$^a$,3.73$^b$	\\		
				&$^1A' (\Val; \pi \ra \pis)$	&6.67$^a$		\\		
				&$^1A'' (\Val; n \ra \pis)$		&7.16$^{a,c}$,7.57$^{b,c}$		\\		
				&$^1A' (\Ryd; n \ra 3s)$		&7.05$^a$	\\		
				&$^3A'' (\Val; n \ra \pis)$		&3.46$^a$,3.44$^b$		\\		
				&$^3A' (\Val; \pi \ra \pis)$	&3.95$^a$		\\		
				&$^3A' (\Val; \pi \ra \pis)$	&6.23$^a$		\\		
				&$^3A'' (\Val; n \ra \pis)$		&6.83$^{a,d}$,7.06$^{b,d}$		\\		
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (12e,12o) active space including valence $\pi$, $\si_\text{CC}$, $\si_\text{CO}$, $\si^*_\text{CC}$, $\si^*_\text{CO}$, $n_\text{O}$ and 3s orbitals.
$^b$Using reference (12e,13o) active space including valence $\pi$, $\si_\text{CC}$, $\si_\text{CO}$, $\si^*_\text{CC}$, $\si^*_\text{CO}$, $n_\text{O}$, 3s and $3p_z$ orbitals. 
$^c$Substantial Rydberg and doubly-excited character. 
$^d$Substantial doubly-excited character.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of benzene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Benzene			&$^1B_{2u} (\Val; \pi \ra \pis)$	&5.32$^a$,5.32$^b$	\\		
				&$^1B_{1u} (\Val; \pi \ra \pis)$	&6.01$^a$,6.43$^b$	\\		
				&$^1E_{1g} (\Ryd; \pi \ra 3s)$		&6.75$^c$	\\		
				&$^1A_{2u}  (\Ryd; \pi \ra 3p)$		&7.40$^d$\\		
				&$^1E_{2u}  (\Ryd; \pi \ra 3p)$		&7.45$^d$	\\		
				&$^3B_{1u} (\Val; \pi \ra \pis)$	&4.44$^a$,4.32$^b$\\		
				&$^3E_{1u}(\Val; \pi \ra \pis)$		&4.99$^a$,4.92$^b$\\		
				&$^3B_{2u} (\Val; \pi \ra \pis)$	&5.30$^a$,5.51$^b$\\		
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
$^b$Using reference (6e,9o) active space including valence $\pi$ and three $3p_z$ orbitals.
$^c$Using reference (6e,7o) active space including valence $\pi$ and 3s orbitals.
$^d$Using reference (6e,8o) active space including valence $\pi$, $3p_x$ and $3p_y$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of butadiene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Butadiene		&$^1B_u  (\Val; \pi \ra \pis)$		&6.04$^a$,6.73$^b$,6.68$^c$	\\		
				&$^1B_g (\Ryd; \pi \ra 3s)$				&6.44$^d$	\\		
				&$^1A_g  (\Val; \pi \ra \pis)$			&6.70$^a$	\\		
				&$^1A_u (\Ryd; \pi \ra 3p)$				&6.84$^e$	\\		
				&$^1A_u (\Ryd; \pi \ra 3p)$				&7.01$^e$	\\		
				&$^1B_u (\Ryd; \pi \ra 3p)$				&6.99$^b$,7.45$^c$	\\		
				&$^3B_u (\Val; \pi \ra \pis)$			&3.40$^a$	\\		
				&$^3A_g (\Val; \pi \ra \pis)$			&5.30$^a$	\\		
				&$^3B_g (\Ryd; \pi \ra 3s)$				&6.38$^d$	\\		
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (10e,10o) active space including valence $\pi$, $\si_\text{CC}$ and $\si^*_\text{CC}$ orbitals.
$^b$Using reference (10e,11o) active space including valence $\pi$, $\si_\text{CC}$, $\si^*_\text{CC}$ and $3p_z$ orbitals. 
$^c$Using reference (4e,8o) active space including valence $\pi$ and four $3p_z$.
$^d$Using reference (10e,11o) active space including valence $\pi$, $\si_\text{CC}$, $\si^*_\text{CC}$ and 3s orbitals. 
$^e$Using reference (10e,12o) active space including valence $\pi$, $\si_\text{CC}$, $\si^*_\text{CC}$, $3p_x$ and $3p_y$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyanoacetylene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2$^a$		 \\
\hline
Cyanoacetylene	&$^1\Sigma^- 	(\Val; \pi \ra \pis)$ 			&	5.78	\\		
				&$^1\Delta 	(\Val; \pi \ra \pis)$ 				&	6.10	\\		
				&$^3\Sigma^+	 (\Val; \pi \ra \pis)$ 			&	4.45	\\		
				&$^3\Delta 	(\Val; \pi \ra \pis)$ 				&	5.19	\\		
				&$^1A'' [\mathrm{F}]	(\Val; \pi \ra \pis)$ 	&	3.50	\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyanoformaldehyde.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Cyanoformaldehyde	&$^1A'' (\Val; n \ra \pis)$			&3.98$^a$		\\
					&$^1A'' (\Val; \pi \ra \pis)$		&	6.44$^a$		\\
					&$^3A'' (\Val; n \ra \pis)$			&	3.58$^a$		\\
					&$^3A' (\Val; \pi \ra \pis)$		&	5.35$^b$		\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$ Using reference (8e,7o) active space including valence $\pi$ and $n_\text{O}$ orbitals. 
$^b$ Using reference (6e,6o) active space including valence $\pi$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyanogen.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2$^a$		 \\
\hline
Cyanogen		& $^1\Sigma_u^- (\Val; \pi \ra \pis)$ 					&	6.32	\\
				& $^1\Delta_u (\Val; \pi \ra \pis)$ 					&	6.66	\\
				& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ 					&	4.88	\\
				& $^1\Sigma_u^-  [\mathrm{F}]  (\Val; \pi \ra \pis)$	&	4.97	\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyclopentadiene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Cyclopentadiene	&$^1B_2 (\Val; \pi \ra \pis)$	&4.96$^a$,4.92$^b$,5.65$^c$	\\
				&$^1A_2 (\Ryd; \pi \ra 3s)$		&5.92$^d$	 				\\
				&$^1B_1  (\Ryd; \pi \ra 3p)$	&6.42$^e$		 			\\
				&$^1A_2  (\Ryd; \pi \ra 3p)$	&6.59$^d$		 			\\
				&$^1B_2  (\Ryd; \pi \ra 3p)$	&6.58$^b$,6.60$^c$		 	\\
				&$^1A_1 (\Val; \pi \ra \pis)$	&6.75$^{a,f}$	 			\\
				&$^3B_2 (\Val; \pi \ra \pis)$	&3.41$^a$ 					\\
				&$^3A_1 (\Val; \pi \ra \pis)$	&5.30$^a$	 				\\
				&$^3A_2 (\Ryd; \pi \ra 3s)$		&5.73$^g$	 				\\
				&$^3B_1 (\Ryd; \pi \ra 3p)$		&6.40$^e$	 				\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (4e,4o) active space including valence $\pi$ orbitals. 
$^b$Using reference (4e,5o) active space including valence $\pi$ and $3p_x$ orbitals.
$^c$Using reference (4e,8o) active space including valence $\pi$ and four $3p_x$ orbitals. 
$^d$Using reference (4e,6o) active space including valence $\pi$, 3s and $3p_z$ orbitals.
$^e$Using reference (4e,5o) active space including valence $\pi$ and $3p_y$ orbitals.
$^f$Strong double-excitation character.
$^g$Using reference (4e,5o) active space including valence $\pi$ and 3s orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyclopropenone.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2$^a$		 \\
\hline
Cyclopropenone	&$^1B_1 (\Val; n \ra \pis)$		&	4.04	\\
				&$^1A_2 (\Val; n \ra \pis)$		&	5.85	\\
				&$^1B_2 (\Ryd; n \ra 3s)$		&	6.51	\\
				&$^1B_2 (\Val; \pi \ra \pis$)	&	6.82	\\
				&$^1B_2 (\Ryd; n \ra 3p)$		&	7.07	\\
				&$^1A_1 (\Ryd; n \ra 3p)$		&	7.28	\\
				&$^1A_1 (\Val; \pi \ra \pis)$	&	8.19	\\
				&$^3B_1 (\Val; n \ra \pis)$		&	3.51	\\
				&$^3B_2 (\Val; \pi \ra \pis)$	&	5.10	\\
				&$^3A_2 (\Val; n \ra \pis)$		&	5.60	\\
				&$^3A_1 (\Val; \pi \ra \pis)$	&	7.16	\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$All calculation using reference (6e,7o) active space averaging with the ground state for each irreducible representation.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of cyclopropenethione.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Cyclopropenethione	&$^1A_2 (\Val; n \ra \pis)$		&3.52$^a$		\\
					&$^1B_1 (\Val; n \ra \pis)$		&3.50$^a$			\\
					&$^1B_2 (\Val; \pi \ra \pis)$	&4.77$^b$			\\
					&$^1B_2 (\Ryd; n \ra 3s)$		&5.35$^b$		\\
					&$^1A_1 (\Val; \pi \ra \pis)$	&5.54$^c$			\\
					&$^1B_2 (\Ryd; n \ra 3p)$		&5.99$^b$		\\
					&$^3A_2 (\Val; n \ra \pis)$		&3.38$^a$			\\
					&$^3B_1 (\Val; n \ra \pis)$		&3.40$^a$		\\
					&$^3B_2 (\Val; \pi \ra \pis)$	&4.21$^c$,4.17$^b$				\\
					&$^3A_1 (\Val; \pi \ra \pis)$	&4.13$^c$			\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,5o) active space. 
$^b$Using reference (6e,7o) active space. 
$^c$Using reference (4e,4o) active space.
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of diacetylene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2$^a$		 \\
\hline
Diacetylene		&$^1\Sigma_u^- (\Val; \pi \ra \pis)$	&	5.33	\\
				&$^1\Delta_u 	(\Val; \pi \ra \pis)$	&	5.61	\\
				&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$	&	4.08	\\
				&$^3\Delta_u 	(\Val; \pi \ra \pis)$	&	4.78	\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of furan.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Furan			&$^1A_2 (\Ryd; \pi \ra 3s)$		&	6.28$^a$	\\
				&$^1B_2 (\Val; \pi \ra \pis)$	&	5.92$^b$,6.20$^{c,d}$		\\
				&$^1A_1 (\Val; \pi \ra \pis)$	&	6.77$^{b,e}$		\\
				&$^1B_1  (\Ryd; \pi \ra 3p)$	&	6.71$^f$	\\
				&$^1A_2  (\Ryd; \pi \ra 3p)$	&	6.99$^a$	\\
				&$^1B_2  (\Ryd; \pi \ra 3p)$	&	7.01$^{c,d}$	\\
				&$^3B_2 (\Val; \pi \ra \pis)$	&	4.42$^b$		\\
				&$^3A_1 (\Val; \pi \ra \pis)$	&	5.60$^b$		\\
				&$^3A_2 (\Ryd; \pi \ra 3s)$		&	6.08$^g$	\\
				&$^3B_1 (\Ryd; \pi \ra 3p)$		&	6.68$^f$	\\
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,7o) active space including valence $\pi$, 3s and $3p_z$ orbitals. 
$^b$Using reference (6e,5o) active space including valence $\pi$ orbitals.
$^c$Using reference (6e,6o) active space including valence $\pi$ and $3p_x$ orbitals. 
$^d$Increasing the $\pi$ $3p_x$ active space leads to strong mixing in the zeroth-order wavefunction requiring QD-NEVPT2 (see Pastore et al., Chem. Phys. Lett. 2006, 426, 445--451).
$^e$Strong double-excitation character. 
$^f$Using reference (6e,6o) active space including valence $\pi$ and $3p_y$ orbitals. 
$^g$Using reference (4e,5o) active space including valence $\pi$ and 3s orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of glyoxal.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Glyoxal			&$^1A_u (\Val; n \ra \pis)$			&	2.90$^a$		\\
				&$^1B_g (\Val; n \ra \pis)$			&	4.31$^a$,4.30$^b$		\\
				&$^1A_g (\Val; n,n  \ra \pis,\pis)$	&	5.52$^a$	\\
				&$^1B_g (\Val; n \ra \pis)$			&	6.91$^{a,c}$,6.64$^{b,c}$	\\
				&$^1B_u (\Ryd; n \ra 3p)$			&	7.84$^d$	\\
				&$^3A_u (\Val; n \ra \pis)$			&	2.49$^a$		\\	
				&$^3B_g (\Val; n \ra \pis)$			&	3.99$^a$	\\	
				&$^3B_u (\Val; \pi \ra \pis)$		&	5.17$^a$	\\	
				&$^3A_g (\Val; \pi \ra \pis)$		&	6.33$^a$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (14e,12o) active space including valence $\pi$, two $n_\text{O}$, $\si_\text{CC}$, $\si_\text{CO}$, $\si^*_\text{CC}$ and $\si^*_\text{CO}$ orbitals. 
$^b$Using reference (14e,13o) active space including valence $\pi$, two $n_\text{O}$, $\si_\text{CC}$, $\si_\text{CO}$, $\si^*_\text{CC}$, $\si^*_\text{CO}$ and $3p_z$ orbitals. 
$^c$Non-negligible doubly-excited and Rydberg character. 
$^d$Using reference (14e,13o) active space including valence $\pi$, two $n_\text{O}$, $\si_\text{CC}$, $\si_\text{CO}$, $\si^*_\text{CC}$, $\si^*_\text{CO}$ and $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of imidazole.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Imidazole		&$^1A'' (\Ryd; \pi \ra 3s)$		&5.97$^a$,5.93$^b$	\\	
				&$^1A' (\Val; \pi \ra \pis)$	&6.86$^c$,6.81$^d$,6.73$^e$				\\	
				&$^1A'' (\Val; n \ra \pis)$		&6.97$^f$,6.96$^b$			\\	
				&$^1A' (\Ryd; \pi \ra 3p)$		&7.08$^d$,7.00$^e$	\\	
				&$^3A' (\Val; \pi \ra \pis)$	&4.98$^c$,4.86$^e$		\\	
				&$^3A'' (\Ryd; \pi \ra 3s)$		&5.93$^a$,5.91$^b$	\\	
				&$^3A' (\Val; \pi \ra \pis)$	&6.09$^c$,5.91$^e$			\\	
				&$^3A'' (\Val; n \ra \pis)$		&6.49$^f$,6.48$^b$		\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,6o) active space including valence $\pi$ and 3s orbitals. 
$^b$Using reference (8e,7o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals.
$^c$Using reference (6e,5o) active space including valence $\pi$ orbitals.
$^d$Using reference (6e,6o) active space including valence $\pi$ and one $3p_z$ orbitals. 
$^e$Using reference (6e,9o) active space including valence $\pi$ and four $3p_z$ orbitals.
$^f$Using reference (8e,6o) active space including valence $\pi$ and $n_\text{N}$ orbitals. 
$^g$Using reference (8e,9o) active space including valence $\pi$, $n_\text{N}$, two $3p_z$ and 3s orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of isobutene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Isobutene		&$^1B_1 (\Ryd; \pi \ra 3s)$		&6.63$^a$	\\	
				&$^1A_1 (\Ryd; \pi \ra 3p)$		&7.20$^b$	\\	
				&$^3A_1 (\Val; (\pi \ra \pis)$	&4.61$^c$			\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (4e,5o) active space including valence $\pi$, $\si_\text{CC}$, $\si^*_\text{CC}$ and 3s orbitals. 
$^b$Using reference (4e,5o) active space including valence $\pi$, $\si_\text{CC}$, $\si^*_\text{CC}$ and $3p_x$ orbitals. 
$^c$Using reference (4e,4o) active space including valence $\pi$, $\si_\text{CC}$ and $\si^*_\text{CC}$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of methylenecyclopropene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Methylenecyclopropene&	$^1B_2 (\Val; \pi \ra \pis)$	&4.37$^a$	\\	
				&$^1B_1 (\Ryd; \pi \ra 3s)$		&5.51$^b$,5.49$^c$		\\	
				&$^1A_2 (\Ryd; \pi \ra 3p)$		&6.00$^c$			\\	
				&$^1A_1(\Val; \pi \ra \pis)$	&6.33$^d$,6.36$^e$		\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&3.66$^a$			\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&4.87$^d$			\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (4e,4o) active space.
$^b$Using reference (6e,6o) active space. 
$^c$Using reference (4e,5o) active space.
$^d$Using reference (4e,6o) active space. 
$^e$Using reference (4e,7o) active space.
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of propynal.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Propynal		& $^1A'' (\Val; n \ra \pis)$	&3.95$^a$		\\	
				&$^1A'' (\Val; \pi \ra \pis)$	&	5.50$^a$		\\	
				&$^3A'' (\Val; n \ra \pis)$		&	3.59$^a$		\\	
				&$^3A' (\Val; \pi \ra \pis)$	&	4.63$^b$		\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (8e,7o) active space including valence $\pi$ and $n_\text{O}$ orbitals. 
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of pyrazine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Pyrazine		&$^1B_{3u}  (\Val; n \ra \pis)$		&	4.17$^a$	\\	
				&$^1A_{u}  (\Val; n \ra \pis)$		&	4.77$^a$	\\	
				&$^1B_{2u}  (\Val; \pi \ra \pis)$	&	5.32$^b$,5.37$^c$	\\	
				&$^1B_{2g}  (\Val; n \ra \pis)$		&	5.88$^a$	\\	
				&$^1A_{g}  (\Ryd; n \ra 3s)$		&	6.70$^d$\\	
				&$^1B_{1g}  (\Val; n \ra \pis)$		&	6.75$^a$	\\	
				&$^1B_{1u}  (\Val; \pi \ra \pis)$	&	6.38$^b$,6.31$^e$,6.81$^f$	\\	
				&$^1B_{1g}  (\Ryd; \pi \ra 3s)$		&	7.33$^g$	\\	
				&$^1B_{2u}  (\Ryd; n \ra 3p)$		&	7.25$^c$	\\	
				&$^1B_{1u}  (\Ryd; n \ra 3p)$		&	7.42$^e$	\\	
				&$^1B_{1u}  (\Val; \pi \ra \pis)$	&	7.29$^b$,6.96$^e$,8.25$^f$\\	
				&$^3B_{3u}  (\Val; n \ra \pis)$		&	3.56$^a$		\\	
				&$^3B_{1u}  (\Val; \pi \ra \pis)$	&	4.68$^b$,4.57$^f$	\\	
				&$^3B_{2u}  (\Val; (\pi \ra \pis)$	&	4.42$^b$	\\	
				&$^3A_{u}  (\Val; n \ra \pis)$		&	4.75$^a$	\\	
				&$^3B_{2g}  (\Val; n \ra \pis)$		&	5.21$^a$	\\	
				&$^3B_{1u}  (\Val; \pi \ra \pis)$	&	5.43$^b$,5.35$^f$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (10e,8o) active space including valence $\pi$ and $n_\text{N}$ orbitals. 
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
$^c$Using reference (10e,9o) active space including valence $\pi$, $n_\text{N}$ and $3p_y$ orbitals.
$^d$Using reference (10e,9o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals.
$^e$Using reference (10e,9o) active space including valence $\pi$, $n_\text{N}$ and $3p_z$ orbitals.
$^f$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of pyridazine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Pyridazine		&$^1B_1 (\Val; n \ra \pis)$		&	3.80$^a$	\\	
				&$^1A_2 (\Val; n \ra \pis)$		&	4.40$^a$		\\	
				&$^1A_1 (\Val; \pi \ra \pis)$	&	5.58$^b$		\\	
				&$^1A_2 (\Val; n \ra \pis)$		&	5.88$^a$		\\	
				&$^1B_2  (\Ryd; n \ra 3s)$		&	6.21$^c$	\\	
				&$^1B_1 (\Val; n \ra \pis)$		&	6.64$^a$		\\	
				&$^1B_2 (\Val; \pi \ra \pis)$	&	7.82$^b$,7.19$^d$,7.10$^e$		\\	
				&$^3B_1 (\Val; n \ra \pis)$		&	3.13$^a$		\\	
				&$^3A_2 (\Val; n \ra \pis)$		&	4.14$^a$		\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&	4.65$^b$,4.55$^d$,4.49$^e$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	4.94$^a$		\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (10e,8o) active space including valence $\pi$ and $n_\text{N}$ orbitals. 
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
$^c$Using reference (10e,9o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals.
$^d$Using reference (6e,9o) active space including valence $\pi$, $n_\text{N}$ and three $3p_x$ orbitals.
$^e$Using reference (6e,12o) active space including valence $\pi$, $n_\text{N}$ and six $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of pyridine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Pyridine		&$^1B_1 (\Val; n \ra \pis)$		&	5.17$^a$,5.15$^b$		\\	
				&$^1B_2 (\Val; \pi \ra \pis)$	&	5.44$^c$,5.31$^d$		\\	
				&$^1A_2 (\Val; n \ra \pis)$		&	5.32$^a$,5.29$^e$		\\	
				&$^1A_1 (\Val; \pi \ra \pis)$	&	6.69$^c$		\\	
				&$^1A_1 (\Ryd; n \ra 3s)$		&	6.99$^e$	\\
				&$^1A_2 (\Ryd; \pi \ra 3s)$		&	6.96$^f$,6.86$^e$\\
				&$^1B_2 (\Val; \pi \ra \pis)$	&	8.61$^a$,7.83$^d$		\\
				&$^1B_1 (\Ryd; \pi \ra 3p)$		&	7.57$^g$,7.45$^b$		\\
				&$^1A_1 (\Val; \pi \ra \pis)$	&	6.97$^c$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	4.60$^c$		\\	
				&$^3B_1 (\Val; n \ra \pis)$		&	4.58$^a$		\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&	4.90$^c$,4.88$^d$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	5.19$^c$		\\	
				&$^3A_2 (\Val; n \ra \pis)$		&	5.33$^a$		\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&	7.00$^c$,6.29$^d$		\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (8e,7o) active space including valence $\pi$ and $n_\text{N}$ orbitals.
$^b$Using reference (8e,8o) active space including valence $\pi$, $n_\text{N}$ and $3p_y$ orbitals.
$^c$Using reference (6e,6o) active space including valence $\pi$ orbitals.
$^d$Using reference (6e,10o) active space including valence $\pi$ and four $3p_x$ orbitals.
$^e$Using reference (8e,8o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals. 
$^d$Using reference (6e,8o) active space including valence $\pi$ and 3s orbitals. 
$^g$Using reference (6e,7o) active space including valence $\pi$ and $3p_y$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of pyrimidine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Pyrimidine		&$^1B_1 (\Val; n \ra \pis)$		&		4.55$^a$	\\	
				&$^1A_2 (\Val; n \ra \pis)$		&		4.84$^a$	\\	
				&$^1B_2 (\Val; \pi \ra \pis)$	&		5.71$^b$,5.57$^d$,5.53$^e$		\\	
				&$^1A_2 (\Val; n \ra \pis)$		&		6.02$^a$	\\	
				&$^1B_1 (\Val; n \ra \pis)$		&		6.40$^a$	\\	
				&$^1B_2  (\Ryd; n \ra 3s)$		&		6.77$^c$	\\	
				&$^1A_1 (\Val; \pi \ra \pis)$	&		7.47$^b$,7.11$^e$	\\	
				&$^3B_1 (\Val; n \ra \pis)$		&		4.17$^a$	\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&		4.84$^b$,4.67$^e$	\\	
				&$^3A_2 (\Val; n \ra \pis)$		&		4.72$^a$	\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&		5.08$^b$,5.01$^e$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (10e,8o) active space including valence $\pi$ and $n_\text{N}$ orbitals
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
$^c$Using reference (10e,9o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals. 
$^d$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals.
$^e$Using reference (6e,11o) active space including valence $\pi$ and five $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of pyrrole.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Pyrrole			&$^1A_2 (\Ryd; \pi \ra 3s)$		&	5.51$^a$	\\	
				&$^1B_1 (\Ryd; \pi \ra 3p)$		&	6.32$^b$	\\	
				&$^1A_2 (\Ryd; \pi \ra 3p)$		&	6.44$^c$	\\	
				&$^1B_2 (\Val; (\pi \ra \pis)$	&	6.48$^{e,f}$			\\	
				&$^1A_1 (\Val; \pi \ra \pis)$	&	6.53$^d$		\\	
				&$^1B_2 (\Ryd; \pi \ra 3p)$		&	6.50$^d$,6.62$^e$	\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&	4.74$^d$			\\	
				&$^3A_2 (\Ryd; \pi \ra 3s)$		&	5.49$^a$	\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	5.56$^d$		\\	
				&$^3B_1 (\Ryd; \pi \ra 3p)$		&	6.28$^b$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,6o) active space including valence $\pi$ and 3s orbitals.
$^b$Using reference (6e,6o) active space including valence $\pi$ and $3p_y$ orbitals.
$^c$Using reference (6e,7o) active space including valence $\pi$, 3s and $3p_z$ orbitals.
$^d$Using reference (6e,5o) active space including valence $\pi$ orbitals. 
$^e$Using reference (6e,6o) active space including valence $\pi$ and $3p_x$ orbitals. 
$^f$Increasing the $\pi$ $3p_x$ active space leads to strong mixing in the zeroth-order wavefunction requiring a multi-state treatment (see Roos et al., J. Chem. Phys. 2002, 116, 7526--7536).
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of tetrazine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Tetrazine		&$^1B_{3u}  (\Val; n \ra \pis)$			&	2.35$^a$	\\	
				&$^1A_{u}  (\Val; n \ra \pis)$			&	3.58$^a$	\\	
				&$^1A_{g}  (\Val; n,n \ra \pis, \pis)$	&	4.61$^a$	\\	
				&$^1B_{1g}  (\Val; n \ra \pis)$			&	4.95$^a$	\\	
				&$^1B_{2u}  (\Val; \pi \ra \pis)$		&	5.56$^b$	\\	
				&$^1B_{2g}  (\Val; n \ra \pis)$			&	5.63$^a$	\\	
				&$^1A_{u}  (\Val; n \ra \pis)$			&	5.62$^a$	\\	
				&$^1B_{3g} (\Val; n,n \ra \pis, \pis)$	&	6.15$^a$	\\	
				&$^1B_{2g}  (\Val; n \ra \pis)$			&	6.13$^a$	\\	
				&$^1B_{1g}  (\Val; n \ra \pis)$			&	6.76$^a$	\\	
				&$^3B_{3u}  (\Val; n \ra \pis)$			&	1.73$^a$	\\	
				&$^3A_{u}  (\Val; n \ra \pis)$			&	3.36$^a$	\\	
				&$^3B_{1g}  (\Val; n \ra \pis)$			&	4.24$^a$	\\	
				&$^3B_{1u}  (\Val; \pi \ra \pis)$		&	4.80$^b$,4.70$^a$	\\	
				&$^3B_{2u}  (\Val; \pi \ra \pis)$		&	4.58$^b$	\\	
				&$^3B_{2g}  (\Val; n \ra \pis)$			&	5.27$^a$	\\	
				&$^3A_{u}  (\Val; n \ra \pis)$			&	5.13$^a$	\\	
				&$^3B_{3g}  (\Val; n,n \ra \pis, \pis)$	&	5.51$^a$	\\	
				&$^3B_{1u}  (\Val; \pi \ra \pis)$		&	5.64$^b$,5.56$^c$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (14e,10o) active space including valence $\pi$ and $n_\text{N}$ orbitals. 
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
$^c$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of thioacetone.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Thioacetone		&$^1A_2 (\Val; n \ra \pis)$		&	2.55$^a$		\\	
				&$^1B_2 (\Ryd; n \ra 4s)$		&	5.72$^b$	\\
				&$^1A_1 (\Val; \pi \ra \pis)$	&	6.09$^c$,6.24$^d$		\\
				&$^1B_2 (\Ryd; n \ra 4p)$		&	6.62$^b$	\\
				&$^1A_1 (\Ryd; n \ra 4p)$		&	6.52$^d$	\\
				&$^3A_2 (\Val; n \ra \pis)$		&	2.32$^a$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	3.48$^c$		\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,5o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$ and $\si^*_\text{CO}$ orbitals. 
$^b$Using reference (6e,7o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$, $\si^*_\text{CO}$, 4s and $4p_z$ orbitals.
$^c$Using reference (4e,4o) active space including valence $\pi$, $\si_\text{CO}$ and $\si^*_\text{CO}$ orbitals.
$^d$Using reference (6e,6o) active space including valence $\pi$, $n_\text{O}$, $\si_\text{CO}$, $\si^*_\text{CO}$ and $4p_y$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of thiophene.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Thiophene		&$^1A_1 (\Val; \pi \ra \pis)$	&	5.84$^a$		\\	
				&$^1B_2 (\Val; \pi \ra \pis)$	&	5.64$^a$,5.54$^b$,6.10$^c$	\\	
				&$^1A_2 (\Ryd; \pi \ra 3s)$		&	6.20$^d$	\\	
				&$^1B_1 (\Ryd; \pi \ra 3p)$		&	6.19$^e$	\\	
				&$^1A_2 (\Ryd; \pi \ra 3p)$		&	6.40$^e$,6.52$^f$	\\	
				&$^1B_1 (\Ryd; \pi \ra 3s)$		&	6.73$^d$, 6.71$^f$	\\	
				&$^1B_2 (\Ryd; \pi \ra 3p)$		&	77.42$^b$,7.25$^c$	\\	
				&$^1A_1 (\Val; \pi \ra \pis)$	&	7.39$^{a,h}$		\\	
				&$^3B_2 (\Val; \pi \ra \pis)$	&	4.13$^a$		\\	
				&$^3A_1 (\Val; \pi \ra \pis)$	&	4.84$^a$		\\	
				&$^3B_1 (\Ryd; \pi \ra 3p)$		&	5.98$^e$	\\	
				&$^3A_2 (\Ryd; \pi \ra 3s)$		&	6.14$^d$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (6e,5o) active space including valence $\pi$ orbitals. 
$^b$Using reference (6e,6o) active space including valence $\pi$ and $3p_x$ orbitals.
$^c$Using reference (6e,7o) active space including valence $\pi$ and two $3p_x$ orbitals. 
$^d$Using reference (6e,6o) active space including valence $\pi$ and 3s orbitals.
$^e$Using reference (6e,6o) active space including valence $\pi$ and $3p_y$ orbitals.
$^f$Using reference (6e,7o) active space including valence $\pi$, 3s and $3p_y$ orbitals. 
$^g$Using reference (6e,8o) active space including valence $\pi$, 3s, $3p_y$ and $3p_z$ orbitals. 
$^h$Strong double-excitation character. 
\end{footnotesize}
\end{flushleft}
\end{table}



\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of thiopropynal.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2$^a$		 \\
\hline
Thiopropynal	&$^1A''  (\Val; n \ra \pis)$		&	2.05		\\	
				&$^3A''   (\Val; n \ra \pis)$		&	1.81			\\	

\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$All calculations using reference (8e,7o) active space including valence $\pi$ and $n_\text{O}$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\begin{table}
\caption{NEVPT2/aug-cc-pVTZ vertical transition energies (in eV) of triazine.}
\begin{tabularx}{\textwidth}{XXX}
\hline
Molecule			&	State	&	NEVPT2		 \\
\hline
Triazine		&$^1A_1'' (\Val; n \ra \pis)$		&	4.61$^a$	\\	
				&$^1A_2'' (\Val; n \ra \pis)$		&	4.89$^a$		\\	
				&$^1E'' (\Val; n \ra \pis)$			&	4.88$^a$		\\	
				&$^1A_2' (\Val; \pi \ra \pis)$		&	6.10$^b$,6.15$^c$,5.95$^d$	\\	
				&$^1A_1' (\Val; \pi \ra \pis)$		&	7.06$^b$,7.30$^d$		\\	
				&$^1E' (\Ryd; n \ra 3s)$			&	7.45$^c$	\\	
				&$^1E'' (\Val; n \ra \pis)$			&	7.98$^a$		\\	
				&$^1E' (\Val; \pi \ra \pis)$		&	7.74$^b$,8.34$^d$		\\	
				&$^3A_2'' (\Val; n \ra \pis)$		&	4.51$^a$		\\	
				&$^3E'' (\Val; n \ra \pis)$			&	4.61$^a$		\\	
				&$^3A_1'' (\Val; n \ra \pis)$		&	4.71$^a$		\\	
				&$^3A_1' (\Val; \pi \ra \pis)$		&	5.20$^b$,5.05$^d$		\\	
				&$^3E' (\Val; \pi \ra \pis)$		&	5.83$^b$,5.73$^d$		\\	
				&$^3A_2' (\Val; (\pi \ra \pis)$		&	5.83$^b$,6.36$^d$	\\	
\hline
\end{tabularx}
\begin{flushleft}
\begin{footnotesize}
$^a$Using reference (12e,9o) active space including valence $\pi$ and $n_\text{N}$ orbitals.
$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
$^c$Using reference (12e,10o) active space including valence $\pi$, $n_\text{N}$ and 3s orbitals.
$^d$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals.
\end{footnotesize}
\end{flushleft}
\end{table}


\end{document} 

