From cbf6c415721b992aa582f1bc200ea0797674b3b9 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <loos@Pierre-Francoiss-MacBook-Air.local>
Date: Wed, 16 Mar 2022 16:19:46 +0100
Subject: [PATCH] new results for 3 non H

---
 Data/results/acetaldehyde_caspt3_results.docx | Bin 0 -> 16627 bytes
 Data/results/acrolein_caspt3_results_new.docx | Bin 0 -> 20371 bytes
 Data/results/c3_caspt3_results.docx           | Bin 0 -> 18759 bytes
 Data/results/cyclopropene_caspt3_results.docx | Bin 0 -> 17504 bytes
 Data/results/diazomethane_caspt3_results.docx | Bin 0 -> 19297 bytes
 Data/results/formamide_caspt3_results.docx    | Bin 0 -> 18348 bytes
 Data/results/ketene_caspt3_results.docx       | Bin 0 -> 19515 bytes
 .../methylenecyclopropene_caspt3_results.docx | Bin 18364 -> 18541 bytes
 .../nitrosomethane_caspt3_results.docx        | Bin 0 -> 18699 bytes
 .../streptocyanine_caspt3_results.docx        | Bin 0 -> 16823 bytes
 Data/results/thioacetone_caspt3_results.docx  | Bin 18937 -> 18965 bytes
 Manuscript/CASPT3.tex                         | 621 ++++++++++++++----
 12 files changed, 505 insertions(+), 116 deletions(-)
 create mode 100644 Data/results/acetaldehyde_caspt3_results.docx
 create mode 100644 Data/results/acrolein_caspt3_results_new.docx
 create mode 100644 Data/results/c3_caspt3_results.docx
 create mode 100644 Data/results/cyclopropene_caspt3_results.docx
 create mode 100644 Data/results/diazomethane_caspt3_results.docx
 create mode 100644 Data/results/formamide_caspt3_results.docx
 create mode 100644 Data/results/ketene_caspt3_results.docx
 create mode 100644 Data/results/nitrosomethane_caspt3_results.docx
 create mode 100644 Data/results/streptocyanine_caspt3_results.docx

diff --git a/Data/results/acetaldehyde_caspt3_results.docx b/Data/results/acetaldehyde_caspt3_results.docx
new file mode 100644
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diff --git a/Data/results/streptocyanine_caspt3_results.docx b/Data/results/streptocyanine_caspt3_results.docx
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diff --git a/Manuscript/CASPT3.tex b/Manuscript/CASPT3.tex
index 430cc3b..404d46a 100644
--- a/Manuscript/CASPT3.tex
+++ b/Manuscript/CASPT3.tex
@@ -28,6 +28,15 @@
 \newcommand{\sig}{\sigma}
 \newcommand{\sigs}{\sigma^*}
 \newcommand{\pis}{{\pi^*}}
+\newcommand{\nN}{{n_{\ce{N}}}}
+\newcommand{\nO}{{n_{\ce{O}}}}
+\newcommand{\nS}{{n_{\ce{S}}}}
+\newcommand{\sigCC}{\sig_{\ce{CC}}}
+\newcommand{\sigsCC}{\sig_{\ce{CC}}^*}
+\newcommand{\sigCO}{\sig_{\ce{CO}}}
+\newcommand{\sigsCO}{\sig_{\ce{CO}}^*}
+\newcommand{\sigCN}{\sig_{\ce{CN}}}
+\newcommand{\sigsCN}{\sig_{\ce{CN}}^*}
 
 \usepackage[
 	colorlinks=true,
@@ -118,7 +127,7 @@ There is also the NEVPT3 method of Angeli and coworkers. \cite{Angeli_2006}
 \label{sec:compdet}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 All the CASPT2 and CASPT3 calculations have been carried out with MOLPRO within the RS2 and RS3 schemes. \cite{Werner_2020}
-Both methods have been teste with and without IPEA.
+Both methods have been tested with and without IPEA (labeled as NOIPEA).
 
 \begin{table*}
 	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of acetone.}
@@ -138,11 +147,39 @@ Both methods have been teste with and without IPEA.
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(6e,6o)$ active space including valence $\pi$, $n_{\ce{O}}$, $\sig_{\ce{CO}}$, $\sig_{\ce{CO}}^*$ and $3p_x$ orbitals. 
-	$^b$Using reference $(6e,7o)$ active space including valence $\pi$, $n_{\ce{O}}$, $\sig_{\ce{CO}}$, $\sig_{\ce{CO}}^*$, $3s$ and 3pz orbitals. 
-	$^c$Using reference $(6e,6o)$ active space including valence $\pi$, $n_{\ce{O}}$, $\sig_{\ce{CO}}$, $\sig_{\ce{CO}}^*$ and $3p_y$ orbitals. 
-	$^d$Using reference $(6e,5o)$ active space including valence $\pi$, $n_{\ce{O}}$, $\sig_{\ce{CO}}$ and $\sig_{\ce{CO}}^*$ orbitals.
-	$^e$Using reference $(4e,4o)$ active space including valence $\pi$, $\sig_{\ce{CO}}$, $\sig_{\ce{CO}}^*$ orbitals.
+	$^a$Using reference (6e,6o) active space including valence $\pi$, $\nO$, $\sigCO$, $\sigsCO$ and $3p_x$ orbitals. 
+	$^b$Using reference (6e,7o) active space including valence $\pi$, $\nO$, $\sigCO$, $\sigsCO$, $3s$ and $3p_z$ orbitals. 
+	$^c$Using reference (6e,6o) active space including valence $\pi$, $\nO$, $\sigCO$, $\sigsCO$ and $3p_y$ orbitals. 
+	$^d$Using reference (6e,5o) active space including valence $\pi$, $\nO$, $\sigCO$ and $\sigsCO$ orbitals.
+	$^e$Using reference (4e,4o) active space including valence $\pi$, $\sigCO$, $\sigsCO$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of acrolein.}
+	\label{tab:acrolein}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a',a'')$		&	$(A',A'')$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A''(n,\pis)$		&(1,5)	&(1,3)	&3.48$^c$	&3.58$^c$	&3.46$^c$	&3.66$^c$	&3.66$^c$	&3.78\\
+            $^1A'(\pi,\pis)$	&(2,4)	&(4,0)	&8.84$^d$	&6.93$^d$	&6.28$^d$	&7.18$^d$	&7.05$^d$	&6.69\\
+            $^1A''(n,\pis)$		&(1,5)	&(1,3)	&6.76$^{c,e}$&6.79$^{a,e}$&6.34$^{a,e}$&6.88$^{a,e}$&6.80$^{a,e}$&6.72\\
+            $^1A'(n,3s)$		&(2,4)	&(4,0)	&7.20$^d$	&7.21$^d$	&6.98$^d$	&7.20$^d$	&7.16$^d$	&7.08\\
+            $^1A'(\pi^2,\pis^2)$&(2,4)	&(4,0)	&7.91$^d$	&8.10$^d$	&7.75$^d$	&8.02$^d$	&7.95$^d$	&7.87\\
+            $^3A''(n,\pis)$		&(1,5)	&(1,3)	&3.25$^c$	&3.28$^c$	&3.15$^c$	&3.39$^c$	&3.40$^c$	&3.51\\
+            $^3A'(\pi,\pis)$	&(2,4)	&(4,0)	&3.89$^d$	&4.01$^d$	&3.78$^d$	&3.96$^d$	&3.91$^d$	&3.94\\
+            $^3A'(\pi,\pis)$	&(2,4)	&(4,0)	&5.89$^d$	&6.20$^d$	&5.93$^d$	&6.10$^d$	&6.02$^d$	&6.18\\
+            $^3A''(n,\pis)$		&(1,5)	&(1,3)	&6.67$^{c,e}$&6.65$^{c,e}$&6.21$^{c,e}$&6.74$^{c,e}$&6.66$^{c,e}$&6.54\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (12e,12o) active space including valence $\pi$, $\sigCC$, $\sigsCO$, $\sigsCC$, $\sigsCO$, $\nO$ and $3s$ orbitals. 
+	$^b$Level shift det to \SI{0.4}{\hartree}. 
+	$^c$Using reference (6e,6o) active space including valence $\pi$, $\nO$ and $3p_z$ orbitals. 
+	$^d$Using reference (6e,6o) active space including valence $\pi$, $\nO$ and $3s$ orbitals. 
+	$^e$Substantial Rydberg and doubly-excited character. 
+	$^f$Substantial doubly-excited character.
 \end{table*}
 
 \begin{table*}
@@ -165,10 +202,10 @@ Both methods have been teste with and without IPEA.
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$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. 
+	$^a$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. 
 	$^e$Level shift set to \SI{0.4}{\hartree}.
 \end{table*}
 
@@ -180,24 +217,23 @@ Both methods have been teste with and without IPEA.
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_g,a_u,b_u,b_g)$		&	$(A_g,A_u,B_u,B_g)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1B_u(\pi,\pis)$		&(0,4,0,4)	&(1,0,2,0)	&6.65$^a$	&6.76$^a$	&6.52$^a$		&6.72$^a$	&6.65$^a$		&6.22\\
-$^1B_g(\pi,3s)$			&(4,2,3,2)	&(1,0,0,1)	&5.94$^b$	&6.49$^b$	&6.32$^b$		&6.43$^b$	&6.38$^b$		&6.33\\
-$^1A_g(\pi^2,\pis^2)$	&(3,2,3,2)	&(2,0,0,0)	&6.99$^c$	&6.74$^c$	&6.30$^{c,d}$	&6.73$^c$	&6.66$^{c,d}$	&6.50\\
-$^1A_u(\pi,3p_x)$		&(3,2,5,2)	&(1,2,0,0)	&5.95$^e$	&6.74$^e$	&6.64$^e$		&6.70$^e$	&6.67$^e$		&6.64\\
-$^1A_u(\pi,3p_y)$		&(3,2,5,2)	&(1,2,0,0)	&6.12$^e$	&6.95$^e$	&6.84$^e$		&6.90$^e$	&6.86$^e$		&6.80\\
-$^1B_u(\pi,3p_z)$		&(0,4,0,4)	&(1,0,2,0)	&7.93$^a$	&7.60$^a$	&7.30$^a$		&7.62$^a$	&7.54$^a$		&7.68\\
-$^3B_u(\pi,\pis)$		&(3,2,3,2)	&(1,0,1,0)	&3.55$^c$	&3.40$^c$	&3.19$^c$		&3.40$^c$	&3.35$^c$		&3.36\\
-$^3A_g(\pi,\pis)$		&(3,2,3,2)	&(2,0,0,0)	&5.52$^c$	&5.32$^c$	&4.93$^c$		&5.29$^c$	&5.19$^c$		&5.20\\
-$^3B_g(\pi,3s)$			&(4,2,3,2)	&(1,0,0,1)	&5.89$^b$	&6.44$^b$	&6.27$^b$		&6.38$^b$	&6.33$^b$		&6.29\\
+            $^1B_u(\pi,\pis)$		&(0,4,0,4)	&(1,0,2,0)	&6.65$^a$	&6.76$^a$	&6.52$^a$		&6.72$^a$	&6.65$^a$		&6.22\\
+            $^1B_g(\pi,3s)$			&(4,2,3,2)	&(1,0,0,1)	&5.94$^b$	&6.49$^b$	&6.32$^b$		&6.43$^b$	&6.38$^b$		&6.33\\
+            $^1A_g(\pi^2,\pis^2)$	&(3,2,3,2)	&(2,0,0,0)	&6.99$^c$	&6.74$^c$	&6.30$^{c,d}$	&6.73$^c$	&6.66$^{c,d}$	&6.50\\
+            $^1A_u(\pi,3p_x)$		&(3,2,5,2)	&(1,2,0,0)	&5.95$^e$	&6.74$^e$	&6.64$^e$		&6.70$^e$	&6.67$^e$		&6.64\\
+            $^1A_u(\pi,3p_y)$		&(3,2,5,2)	&(1,2,0,0)	&6.12$^e$	&6.95$^e$	&6.84$^e$		&6.90$^e$	&6.86$^e$		&6.80\\
+            $^1B_u(\pi,3p_z)$		&(0,4,0,4)	&(1,0,2,0)	&7.93$^a$	&7.60$^a$	&7.30$^a$		&7.62$^a$	&7.54$^a$		&7.68\\
+            $^3B_u(\pi,\pis)$		&(3,2,3,2)	&(1,0,1,0)	&3.55$^c$	&3.40$^c$	&3.19$^c$		&3.40$^c$	&3.35$^c$		&3.36\\
+            $^3A_g(\pi,\pis)$		&(3,2,3,2)	&(2,0,0,0)	&5.52$^c$	&5.32$^c$	&4.93$^c$		&5.29$^c$	&5.19$^c$		&5.20\\
+            $^3B_g(\pi,3s)$			&(4,2,3,2)	&(1,0,0,1)	&5.89$^b$	&6.44$^b$	&6.27$^b$		&6.38$^b$	&6.33$^b$		&6.29\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(4e,8o)$ active space including valence $\pi$ and four $3p_z$. 
-	$^b$Using reference $(10e,11o)$ active space including valence $\pi$, $\sig_{\ce{CC}}$, $\sigs_{\ce{CC}}$ and $3s$ orbitals. 
-	$^c$Using reference $(10e,10o)$ active space including valence $\pi$, $\sig_{\ce{CC}}$ and $\sigs_{\ce{CC}}$ orbitals. 
+	$^a$Using reference (4e,8o) active space including valence $\pi$ and four $3p_z$. 
+	$^b$Using reference (10e,11o) active space including valence $\pi$, $\sigCC$, $\sigsCC$ and $3s$ orbitals. 
+	$^c$Using reference (10e,10o) active space including valence $\pi$, $\sigCC$ and $\sigsCC$ orbitals. 
 	$^d$Level shift set to \SI{0.4}{\hartree}. 
-	$^e$Using reference $(10e,12o)$ active space including valence $\pi$, $\sig_{\ce{CC}}$, $\sigs_{\ce{CC}}$, $3p_x$ and $3p_y$ orbitals.
-
+	$^e$Using reference (10e,12o) active space including valence $\pi$, $\sigCC$, $\sigsCC$, $3p_x$ and $3p_y$ orbitals.
 \end{table*}
 
 \begin{table*}
@@ -208,15 +244,15 @@ $^3B_g(\pi,3s)$			&(4,2,3,2)	&(1,0,0,1)	&5.89$^b$	&6.44$^b$	&6.27$^b$		&6.38$^b$
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1\Sigma^-(\pi,\pis)$		&(0,4,4,0)		&(1,0,0,1)		&6.54	&5.85	&5.47	&5.89	&5.81	&5.80\\
-$^1\Delta(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,1)		&6.80	&6.13	&5.78	&6.17	&6.09	&6.07\\
-$^3\Sigma^+(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,0)		&4.86	&4.45	&4.04	&4.52	&4.45	&4.44\\
-$^3\Delta(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,1)		&5.64	&5.21	&4.86	&5.26	&5.19	&5.21\\
-$^1A''[F](\pi,\pis)$		&($a'$:4,$a''$:4)	&($A'$:1,$A''$:1)	&4.30	&3.67	&3.47	&3.64	&3.58	&3.54\\
+            $^1\Sigma^-(\pi,\pis)$		&(0,4,4,0)		&(1,0,0,1)		&6.54	&5.85	&5.47	&5.89	&5.81	&5.80\\
+            $^1\Delta(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,1)		&6.80	&6.13	&5.78	&6.17	&6.09	&6.07\\
+            $^3\Sigma^+(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,0)		&4.86	&4.45	&4.04	&4.52	&4.45	&4.44\\
+            $^3\Delta(\pi,\pis)$		&(0,4,4,0)		&(2,0,0,1)		&5.64	&5.21	&4.86	&5.26	&5.19	&5.21\\
+            $^1A''[F](\pi,\pis)$		&($a'$:4,$a''$:4)	&($A'$:1,$A''$:1)	&4.30	&3.67	&3.47	&3.64	&3.58	&3.54\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$All calculations using a full valence $\pi$ active space of $(8e,8o)$.
+	$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
 \end{table*}
 
 \begin{table*}
@@ -227,15 +263,15 @@ $^1A''[F](\pi,\pis)$		&($a'$:4,$a''$:4)	&($A'$:1,$A''$:1)	&4.30	&3.67	&3.47	&3.6
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a',a'')$		&	$(A',A'')$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1A''(n,\pis)$		&(3,4)	&(1,2)	&4.02$^a$	&3.98$^a$	&3.67$^a$	&3.94$^a$	&3.89$^a$	&3.81\\
-$^1A''(\pi,\pis)$	&(3,4)	&(1,2)	&7.61$^a$	&6.79$^a$	&6.43$^a$	&6.77$^a$	&6.67$^a$	&6.46\\
-$^3A''(n,\pis)$		&(3,4)	&(1,1)	&3.52$^a$	&3.46$^a$	&3.25$^a$	&3.51$^a$	&3.50$^a$	&3.44\\
-$^3A'(\pi,\pis)$		&(2,4)	&(2,0)	&4.98$^b$	&5.25$^b$	&5.03$^b$	&5.16$^b$	&5.12$^b$	&5.01\\
+            $^1A''(n,\pis)$		&(3,4)	&(1,2)	&4.02$^a$	&3.98$^a$	&3.67$^a$	&3.94$^a$	&3.89$^a$	&3.81\\
+            $^1A''(\pi,\pis)$	&(3,4)	&(1,2)	&7.61$^a$	&6.79$^a$	&6.43$^a$	&6.77$^a$	&6.67$^a$	&6.46\\
+            $^3A''(n,\pis)$		&(3,4)	&(1,1)	&3.52$^a$	&3.46$^a$	&3.25$^a$	&3.51$^a$	&3.50$^a$	&3.44\\
+            $^3A'(\pi,\pis)$		&(2,4)	&(2,0)	&4.98$^b$	&5.25$^b$	&5.03$^b$	&5.16$^b$	&5.12$^b$	&5.01\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(8e,7o)$ active space including valence $\pi$ and $n_{\ce{O}}$ orbitals. 
-	$^b$Using reference $(6e,6o)$ active space including valence $\pi$ orbitals.
+	$^a$Using reference (8e,7o) active space including valence $\pi$ and $\nO$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
 \end{table*}
 
 
@@ -247,14 +283,14 @@ $^3A'(\pi,\pis)$		&(2,4)	&(2,0)	&4.98$^b$	&5.25$^b$	&5.03$^b$	&5.16$^b$	&5.12$^b
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_g,b_{3u},b_{2u},b_{1g},b_{1u},b_{2g},b_{3g},a_u)$		&	$(A_g,B_{3u},B_{2u},B_{1g},B_{1u},B_{2g},B_{3g},A_u)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1\Sigma_u^-(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&7.14	&6.40	&6.03	&6.46	&6.39	&6.39\\
-$^1\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&7.46	&6.70	&6.35	&6.75	&6.68	&6.66\\
-$^3\Sigma_u^+(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,0)	&5.28	&4.85	&4.46	&4.95	&4.89	&4.91\\
-$^1\Sigma_u^-[F](\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&5.68	&5.07	&4.75	&5.11	&5.04	&5.05\\
+            $^1\Sigma_u^-(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&7.14	&6.40	&6.03	&6.46	&6.39	&6.39\\
+            $^1\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&7.46	&6.70	&6.35	&6.75	&6.68	&6.66\\
+            $^3\Sigma_u^+(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,0)	&5.28	&4.85	&4.46	&4.95	&4.89	&4.91\\
+            $^1\Sigma_u^-[F](\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&5.68	&5.07	&4.75	&5.11	&5.04	&5.05\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$All calculations using a full valence $\pi$ active space of $(8e,8o)$.
+	$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
 \end{table*}
 
 \begin{table*}
@@ -265,25 +301,25 @@ $^1\Sigma_u^-[F](\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&5.68	&5.07	&4
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,2,0)	&6.71$^a$		&5.96$^a$		&5.62$^a$		&6.06$^a$		&5.99$^a$		&5.56\\
-$^1A_2(\pi,3s)$		&(2,2,0,2)	&(1,0,0,2)	&5.21$^b$		&5.88$^b$		&5.78$^b$		&5.81$^b$		&5.77$^b$		&5.78\\
-$^1B_1(\pi,3p_y)$	&(0,2,1,2)	&(1,1,0,0)	&6.08$^c$		&6.59$^c$		&6.44$^c$		&6.47$^c$		&6.41$^c$		&6.41\\
-$^1A_2(\pi,3p_z)$	&(2,2,0,2)	&(1,0,0,2)	&5.78$^b$		&6.55$^b$		&6.46$^b$		&6.45$^b$		&6.41$^b$		&6.46\\
-$^1B_2(\pi,3p_x)$	&(0,4,0,2)	&(1,0,2,0)	&6.16$^a$		&6.72$^a$		&6.56$^a$		&6.61$^a$		&6.54$^a$		&6.56\\
-$^1A_1(\pi,\pis)$	&(0,2,0,2)	&(3,0,0,0)	&6.49$^{d,e}$	&6.63$^{d,e}$	&6.13$^{d,e}$	&6.59$^{d,e}$	&6.50$^{d,e}$	&6.52\\
-$^3B_2(\pi,\pis)$	&(0,2,0,2)	&(1,0,1,0)	&3.26$^d$		&3.34$^d$		&3.09$^d$		&3.31$^d$		&3.26$^d$		&3.31\\
-$^3A_1(\pi,\pis)$	&(0,2,0,2)	&(3,0,0,0)	&4.92$^d$		&5.14$^d$		&4.78$^d$		&5.10$^d$		&5.03$^d$		&5.11\\
-$^3A_2(\pi,3s)$		&(1,2,0,2)	&(1,0,0,1)	&5.53$^f$		&5.91$^f$		&5.74$^f$		&5.81$^f$		&5.75$^f$		&5.73\\
-$^3B_1(\pi,3p_y)$	&(0,2,1,2)	&(1,1,0,0)	&6.05$^c$		&6.56$^c$		&6.40$^c$		&6.43$^c$		&6.37$^c$		&6.36\\
+            $^1B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,2,0)	&6.71$^a$		&5.96$^a$		&5.62$^a$		&6.06$^a$		&5.99$^a$		&5.56\\
+            $^1A_2(\pi,3s)$		&(2,2,0,2)	&(1,0,0,2)	&5.21$^b$		&5.88$^b$		&5.78$^b$		&5.81$^b$		&5.77$^b$		&5.78\\
+            $^1B_1(\pi,3p_y)$	&(0,2,1,2)	&(1,1,0,0)	&6.08$^c$		&6.59$^c$		&6.44$^c$		&6.47$^c$		&6.41$^c$		&6.41\\
+            $^1A_2(\pi,3p_z)$	&(2,2,0,2)	&(1,0,0,2)	&5.78$^b$		&6.55$^b$		&6.46$^b$		&6.45$^b$		&6.41$^b$		&6.46\\
+            $^1B_2(\pi,3p_x)$	&(0,4,0,2)	&(1,0,2,0)	&6.16$^a$		&6.72$^a$		&6.56$^a$		&6.61$^a$		&6.54$^a$		&6.56\\
+            $^1A_1(\pi,\pis)$	&(0,2,0,2)	&(3,0,0,0)	&6.49$^{d,e}$	&6.63$^{d,e}$	&6.13$^{d,e}$	&6.59$^{d,e}$	&6.50$^{d,e}$	&6.52\\
+            $^3B_2(\pi,\pis)$	&(0,2,0,2)	&(1,0,1,0)	&3.26$^d$		&3.34$^d$		&3.09$^d$		&3.31$^d$		&3.26$^d$		&3.31\\
+            $^3A_1(\pi,\pis)$	&(0,2,0,2)	&(3,0,0,0)	&4.92$^d$		&5.14$^d$		&4.78$^d$		&5.10$^d$		&5.03$^d$		&5.11\\
+            $^3A_2(\pi,3s)$		&(1,2,0,2)	&(1,0,0,1)	&5.53$^f$		&5.91$^f$		&5.74$^f$		&5.81$^f$		&5.75$^f$		&5.73\\
+            $^3B_1(\pi,3p_y)$	&(0,2,1,2)	&(1,1,0,0)	&6.05$^c$		&6.56$^c$		&6.40$^c$		&6.43$^c$		&6.37$^c$		&6.36\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(4e,6o)$ active space including valence $\pi$ and two $3p_x$ orbitals. 
-	$^b$Using reference $(4e,6o)$ active space including valence $\pi$, $3s$ and $3p_z$ orbitals. 
-	$^c$Using reference $(4e,5o)$ active space including valence $\pi$ and $3p_y$ orbitals. 
-	$^d$Using reference $(4e,4o)$ active space including valence $\pi$ orbitals. 
+	$^a$Using reference (4e,6o) active space including valence $\pi$ and two $3p_x$ orbitals. 
+	$^b$Using reference (4e,6o) active space including valence $\pi$, $3s$ and $3p_z$ orbitals. 
+	$^c$Using reference (4e,5o) active space including valence $\pi$ and $3p_y$ orbitals. 
+	$^d$Using reference (4e,4o) active space including valence $\pi$ orbitals. 
 	$^e$Strong double-excitation character. 
-	$^f$Using reference $(4e,5o)$ active space including valence $\pi$ and $3s$ orbitals.
+	$^f$Using reference (4e,5o) active space including valence $\pi$ and $3s$ orbitals.
 \end{table*}
 
 \begin{table*}
@@ -294,22 +330,22 @@ $^3B_1(\pi,3p_y)$	&(0,2,1,2)	&(1,1,0,0)	&6.05$^c$		&6.56$^c$		&6.40$^c$		&6.43$^
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1A_2(n,\pis)$		&(0,3,1,1)	&(1,0,0,1)	&3.44$^a$	&3.43$^a$	&3.14$^a$	&3.46$^a$	&3.40$^a$	&3.41\\
-$^1B_1(n,\pis)$		&(0,3,1,1)	&(1,1,0,0)	&3.57$^a$	&3.45$^a$	&3.17$^a$	&3.52$^a$	&3.46$^a$	&3.45\\
-$^1B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&4.51$^b$	&4.64$^b$	&4.35$^b$	&4.66$^b$	&4.61$^b$	&4.60\\
-$^1B_2(n,4s)$		&(2,3,1,1)	&(1,0,3,0)	&4.59$^b$	&5.25$^b$	&5.15$^b$	&5.25$^b$	&5.22$^b$	&5.34\\
-$^1A_1(\pi,\pis)$	&(0,3,0,1)	&(2,0,0,0)	&6.46$^c$	&5.84$^c$	&5.32$^c$	&5.88$^c$	&5.75$^c$	&5.46\\
-$^1B_2(n,4p_z)$		&(2,3,1,1)	&(1,0,3,0)	&5.27$^b$	&5.93$^b$	&5.86$^b$	&5.92$^b$	&5.90$^b$	&5.92\\
-$^3A_2(n,\pis)$		&(0,3,1,1)	&(1,0,0,1)	&3.26$^a$	&3.28$^a$	&3.00$^a$	&3.33$^a$	&3.28$^a$	&3.28\\
-$^3B_1(n,\pis)$		&(0,3,1,1)	&(1,1,0,0)	&3.51$^a$	&3.35$^a$	&3.07$^a$	&3.42$^a$	&3.36$^a$	&3.32\\
-$^3B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&3.80$^b$	&3.97$^b$	&3.75$^b$	&3.99$^b$	&3.95$^b$	&4.01\\
-$^3A_1(\pi,\pis)$	&(0,3,0,1)	&(2,0,0,0)	&3.83$^c$	&4.01$^c$	&3.77$^c$	&4.00$^c$	&3.95$^c$	&4.01\\
+            $^1A_2(n,\pis)$		&(0,3,1,1)	&(1,0,0,1)	&3.44$^a$	&3.43$^a$	&3.14$^a$	&3.46$^a$	&3.40$^a$	&3.41\\
+            $^1B_1(n,\pis)$		&(0,3,1,1)	&(1,1,0,0)	&3.57$^a$	&3.45$^a$	&3.17$^a$	&3.52$^a$	&3.46$^a$	&3.45\\
+            $^1B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&4.51$^b$	&4.64$^b$	&4.35$^b$	&4.66$^b$	&4.61$^b$	&4.60\\
+            $^1B_2(n,3s)$		&(2,3,1,1)	&(1,0,3,0)	&4.59$^b$	&5.25$^b$	&5.15$^b$	&5.25$^b$	&5.22$^b$	&5.34\\
+            $^1A_1(\pi,\pis)$	&(0,3,0,1)	&(2,0,0,0)	&6.46$^c$	&5.84$^c$	&5.32$^c$	&5.88$^c$	&5.75$^c$	&5.46\\
+            $^1B_2(n,3p_z)$		&(2,3,1,1)	&(1,0,3,0)	&5.27$^b$	&5.93$^b$	&5.86$^b$	&5.92$^b$	&5.90$^b$	&5.92\\
+            $^3A_2(n,\pis)$		&(0,3,1,1)	&(1,0,0,1)	&3.26$^a$	&3.28$^a$	&3.00$^a$	&3.33$^a$	&3.28$^a$	&3.28\\
+            $^3B_1(n,\pis)$		&(0,3,1,1)	&(1,1,0,0)	&3.51$^a$	&3.35$^a$	&3.07$^a$	&3.42$^a$	&3.36$^a$	&3.32\\
+            $^3B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&3.80$^b$	&3.97$^b$	&3.75$^b$	&3.99$^b$	&3.95$^b$	&4.01\\
+            $^3A_1(\pi,\pis)$	&(0,3,0,1)	&(2,0,0,0)	&3.83$^c$	&4.01$^c$	&3.77$^c$	&4.00$^c$	&3.95$^c$	&4.01\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(6e,5o)$ active space including valence $\pi$ and $n_{\ce{S}}$. 
-	$^b$Using reference $(6e,7o)$ active space including valence $\pi$, $n_{\ce{S}}$, 4s and 4pz. 
-	$^c$Using reference $(4e,4o)$ active space including valence $\pi$.
+	$^a$Using reference (6e,5o) active space including valence $\pi$ and $\nS$. 
+	$^b$Using reference (6e,7o) active space including valence $\pi$, $\nS$, $3s$ and $3p_z$. 
+	$^c$Using reference (4e,4o) active space including valence $\pi$.
 \end{table*}
 
 \begin{table*}
@@ -320,22 +356,22 @@ $^3A_1(\pi,\pis)$	&(0,3,0,1)	&(2,0,0,0)	&3.83$^c$	&4.01$^c$	&3.77$^c$	&4.00$^c$
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1B_1(n,\pis)$		&(2,3,1,1)	&(1,3,0,0)	&4.92$^a$	&4.12$^a$	&3.75$^a$	&4.40$^a$	&4.38$^a$	&4.26\\
-$^1A_2(n,\pis)$		&(0,4,2,1)	&(1,0,0,3)	&5.64$^b$	&5.62$^b$	&5.31$^b$	&5.67$^b$	&5.64$^b$	&5.55\\
-$^1B_2(n,3s)$		&(2,3,1,1)	&(1,0,3,0)	&5.68$^a$	&6.28$^a$	&6.21$^a$	&6.41$^a$	&6.44$^a$	&6.34\\
-$^1B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&6.40$^a$	&6.54$^a$	&6.20$^a$	&6.63$^a$	&6.62$^a$	&6.54\\
-$^1B_2(n,3p_z)$		&(2,3,1,1)	&(1,0,3,0)	&6.35$^a$	&6.84$^a$	&6.70$^a$	&6.99$^a$	&7.01$^a$	&6.98\\
-$^1A_1(n,3p_y)$		&(0,4,2,1)	&(4,0,0,0)	&6.84$^b$	&7.27$^b$	&7.03$^b$	&7.26$^b$	&7.24$^b$	&7.02\\
-$^1A_1(\pi,\pis)$	&(0,4,2,1)	&(4,0,0,0)	&10.42$^b$	&8.96$^b$	&8.11$^b$	&9.21$^b$	&9.07$^b$	&8.28\\
-$^3B_1(n,\pis)$		&(2,3,1,1)	&(1,3,0,0)	&4.72$^a$	&3.65$^a$	&3.28$^a$	&4.00$^a$	&3.98$^a$	&3.93\\
-$^3B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&4.39$^a$	&4.76$^a$	&4.60$^a$	&4.76$^a$	&4.74$^a$	&4.88\\
-$^3A_2(n,\pis)$		&(0,4,2,1)	&(1,0,0,3)	&5.40$^b$	&5.36$^b$	&5.06$^b$	&5.44$^b$	&5.42$^b$	&5.35\\
-$^3A_1(\pi,\pis)$	&(0,4,2,1)	&(4,0,0,0)	&6.59$^b$	&6.93$^b$	&6.61$^b$	&6.86$^b$	&6.82$^b$	&6.79\\
+            $^1B_1(n,\pis)$		&(2,3,1,1)	&(1,3,0,0)	&4.92$^a$	&4.12$^a$	&3.75$^a$	&4.40$^a$	&4.38$^a$	&4.26\\
+            $^1A_2(n,\pis)$		&(0,4,2,1)	&(1,0,0,3)	&5.64$^b$	&5.62$^b$	&5.31$^b$	&5.67$^b$	&5.64$^b$	&5.55\\
+            $^1B_2(n,3s)$		&(2,3,1,1)	&(1,0,3,0)	&5.68$^a$	&6.28$^a$	&6.21$^a$	&6.41$^a$	&6.44$^a$	&6.34\\
+            $^1B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&6.40$^a$	&6.54$^a$	&6.20$^a$	&6.63$^a$	&6.62$^a$	&6.54\\
+            $^1B_2(n,3p_z)$		&(2,3,1,1)	&(1,0,3,0)	&6.35$^a$	&6.84$^a$	&6.70$^a$	&6.99$^a$	&7.01$^a$	&6.98\\
+            $^1A_1(n,3p_y)$		&(0,4,2,1)	&(4,0,0,0)	&6.84$^b$	&7.27$^b$	&7.03$^b$	&7.26$^b$	&7.24$^b$	&7.02\\
+            $^1A_1(\pi,\pis)$	&(0,4,2,1)	&(4,0,0,0)	&10.42$^b$	&8.96$^b$	&8.11$^b$	&9.21$^b$	&9.07$^b$	&8.28\\
+            $^3B_1(n,\pis)$		&(2,3,1,1)	&(1,3,0,0)	&4.72$^a$	&3.65$^a$	&3.28$^a$	&4.00$^a$	&3.98$^a$	&3.93\\
+            $^3B_2(\pi,\pis)$	&(2,3,1,1)	&(1,0,3,0)	&4.39$^a$	&4.76$^a$	&4.60$^a$	&4.76$^a$	&4.74$^a$	&4.88\\
+            $^3A_2(n,\pis)$		&(0,4,2,1)	&(1,0,0,3)	&5.40$^b$	&5.36$^b$	&5.06$^b$	&5.44$^b$	&5.42$^b$	&5.35\\
+            $^3A_1(\pi,\pis)$	&(0,4,2,1)	&(4,0,0,0)	&6.59$^b$	&6.93$^b$	&6.61$^b$	&6.86$^b$	&6.82$^b$	&6.79\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(6e,7o)$ active space including valence $\pi$, $n_{\ce{O}}$, $3s$ and $3p_z$. 
-	$^b$Using reference $(6e,7o)$ active space including valence $\pi$, $n_{\ce{O}}$, $3p_x$ and $3p_y$.
+	$^a$Using reference (6e,7o) active space including valence $\pi$, $\nO$, $3s$ and $3p_z$. 
+	$^b$Using reference (6e,7o) active space including valence $\pi$, $\nO$, $3p_x$ and $3p_y$.
 \end{table*}
 
 \begin{table*}
@@ -345,15 +381,15 @@ $^3A_1(\pi,\pis)$	&(0,4,2,1)	&(4,0,0,0)	&6.59$^b$	&6.93$^b$	&6.61$^b$	&6.86$^b$
 		\begin{tabular}{lcccccccc}
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_g,b_{3u},b_{2u},b_{1g},b_{1u},b_{2g},b_{3g},a_u)$		&	$(A_g,B_{3u},B_{2u},B_{1g},B_{1u},B_{2g},B_{3g},A_u)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
-$^1\Sigma_u^-(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&6.13	&5.42	&5.01	&5.45	&5.36	&5.33\\
-$^1\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&6.39	&5.68	&5.30	&5.72	&5.63	&5.61\\
-$^3\Sigma_u^+(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,0)	&4.54	&4.11	&3.67	&4.17	&4.09	&4.10\\
-$^3\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&5.28	&4.82	&4.45	&4.86	&4.78	&4.78\\
 			\hline
+            $^1\Sigma_u^-(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,0,0,0,1)	&6.13	&5.42	&5.01	&5.45	&5.36	&5.33\\
+            $^1\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&6.39	&5.68	&5.30	&5.72	&5.63	&5.61\\
+            $^3\Sigma_u^+(\pi,\pis)$	&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,0)	&4.54	&4.11	&3.67	&4.17	&4.09	&4.10\\
+            $^3\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&5.28	&4.82	&4.45	&4.86	&4.78	&4.78\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$All calculations using a full valence $\pi$ active space of $(8e,8o)$.
+	$^a$All calculations using a full valence $\pi$ active space of (8e,8o).
 \end{table*}
 
 \begin{table*}
@@ -364,25 +400,25 @@ $^3\Delta_u(\pi,\pis)$		&(0,2,2,0,0,2,2,0)	&(1,0,0,0,1,0,0,1)	&5.28	&4.82	&4.45
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1A_2(\pi,3s)$		&(2,3,0,2)	&(1,0,0,2)	&5.26$^a$	&6.16$^a$	&6.04$^a$	&6.06$^a$	&6.02$^a$	&6.09\\
-$^1B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,2,0)	&7.78$^b$	&6.59$^b$	&6.02$^b$	&6.80$^b$	&6.71$^b$	&6.37\\
-$^1A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&6.73$^{c,d}$	&6.66$^{c,d}$	&6.10$^{c,d}$	&6.69$^{c,d}$	&6.62$^{c,d}$	&6.56\\
-$^1B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.07$^e$	&6.79$^e$	&6.63$^e$	&6.65$^e$	&6.60$^e$	&6.64\\
-$^1A_2(\pi,3p_z)$	&(2,3,0,2)	&(1,0,0,2)	&5.87$^a$	&6.87$^a$	&6.77$^a$	&6.76$^a$	&6.72$^a$	&6.81\\
-$^1B_2(\pi,3p_x)$	&(0,4,0,2)	&(1,0,2,0)	&6.54$^b$	&7.11$^b$	&6.84$^b$	&6.96$^b$	&6.88$^b$	&7.24\\
-$^3B_2(\pi,\pis)$	&(0,3,0,2)	&(1,0,1,0)	&3.94$^c$	&4.26$^c$	&4.01$^c$	&4.17$^c$	&4.12$^c$	&4.20\\
-$^3A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&5.41$^c$	&5.50$^c$	&5.09$^c$	&5.47$^c$	&5.40$^c$	&5.46\\
-$^3A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&5.57$^f$	&6.16$^f$	&5.99$^f$	&6.05$^f$	&5.99$^f$	&6.02\\
-$^3B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.04$^e$	&6.76$^e$	&6.60$^e$	&6.62$^e$	&6.56$^e$	&6.59\\
+            $^1A_2(\pi,3s)$		&(2,3,0,2)	&(1,0,0,2)	&5.26$^a$	&6.16$^a$	&6.04$^a$	&6.06$^a$	&6.02$^a$	&6.09\\
+            $^1B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,2,0)	&7.78$^b$	&6.59$^b$	&6.02$^b$	&6.80$^b$	&6.71$^b$	&6.37\\
+            $^1A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&6.73$^{c,d}$	&6.66$^{c,d}$	&6.10$^{c,d}$	&6.69$^{c,d}$	&6.62$^{c,d}$	&6.56\\
+            $^1B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.07$^e$	&6.79$^e$	&6.63$^e$	&6.65$^e$	&6.60$^e$	&6.64\\
+            $^1A_2(\pi,3p_z)$	&(2,3,0,2)	&(1,0,0,2)	&5.87$^a$	&6.87$^a$	&6.77$^a$	&6.76$^a$	&6.72$^a$	&6.81\\
+            $^1B_2(\pi,3p_x)$	&(0,4,0,2)	&(1,0,2,0)	&6.54$^b$	&7.11$^b$	&6.84$^b$	&6.96$^b$	&6.88$^b$	&7.24\\
+            $^3B_2(\pi,\pis)$	&(0,3,0,2)	&(1,0,1,0)	&3.94$^c$	&4.26$^c$	&4.01$^c$	&4.17$^c$	&4.12$^c$	&4.20\\
+            $^3A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&5.41$^c$	&5.50$^c$	&5.09$^c$	&5.47$^c$	&5.40$^c$	&5.46\\
+            $^3A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&5.57$^f$	&6.16$^f$	&5.99$^f$	&6.05$^f$	&5.99$^f$	&6.02\\
+            $^3B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.04$^e$	&6.76$^e$	&6.60$^e$	&6.62$^e$	&6.56$^e$	&6.59\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(6e,7o)$ active space including valence $\pi$, $3s$ and $3p_z$ orbitals. 
-	$^b$Using reference $(6e,6o)$ active space including valence $\pi$ and $3p_x$ orbitals. 
-	$^c$Using reference $(6e,5o)$ active space including valence $\pi$ orbitals. 
+	$^a$Using reference (6e,7o) active space including valence $\pi$, $3s$ and $3p_z$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ and $3p_x$ orbitals. 
+	$^c$Using reference (6e,5o) active space including valence $\pi$ orbitals. 
 	$^d$Strong double-excitation character. 
-	$^e$Using reference $(6e,6o)$ active space including valence $\pi$ and $3p_y$ orbitals. 
-	$^f$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,6o) active space including valence $\pi$ and $3s$ orbitals.
 \end{table*}
 
 \begin{table*}
@@ -393,24 +429,377 @@ $^3B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.04$^e$	&6.76$^e$	&6.60$^e$	&6.62$^e$
 			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
 					&	$(a',a'')$		&	$(A',A'')$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
 			\hline
-$^1A''(\pi,3s)$		&(2,5)	&(1,3)	&5.04$^a$	&5.88$^a$	&5.66$^a$	&5.74$^a$	&5.68$^a$	&5.70\\
-$^1A'(\pi,3p)$		&(0,9)	&(3,0)	&6.18$^b$	&6.69$^b$	&6.45$^b$	&6.61$^b$	&6.56$^b$	&6.41\\
-$^1A''(\pi,3p)$		&(4,6)	&(1,7)	&5.43$^c$	&6.57$^c$	&6.47$^c$	&6.47$^c$	&6.44$^c$	&6.50\\
-$^1A''(n,\pis)$		&(2,5)	&(1,3)	&7.13$^a$	&6.94$^a$	&6.57$^a$	&6.92$^a$	&6.85$^a$	&6.73\\
-$^1A''(\pi,3p)$		&(4,6)	&(1,7)	&5.74$^c$	&6.87$^c$	&6.67$^c$	&6.79$^c$	&6.77$^c$	&???\\
-$^1A''(\pi,3s)$		&(4,6)	&(1,7)	&5.68$^c$	&6.89$^c$	&6.70$^c$	&6.82$^c$	&6.79$^c$	&???\\
-$^1A'(\pi,\pis)$	&(0,9)	&(3,0)	&6.73$^b$	&6.88$^b$	&6.46$^b$	&6.89$^b$	&6.83$^b$	&6.87\\
-$^1A'(n,3s)$		&(2,5)	&(2,0)	&6.36$^a$	&7.10$^a$	&6.91$^a$	&7.09$^a$	&7.07$^a$	&7.02\\
-$^3A'(\pi,\pis)$	&(0,9)	&(3,0)	&4.55$^b$	&4.78$^b$	&4.53$^b$	&4.73$^b$	&4.68$^b$	&4.73\\
-$^3A''(\pi,3s)$		&(2,5)	&(1,3)	&5.03$^a$	&5.86$^a$	&5.63$^a$	&5.72$^a$	&5.66$^a$	&5.66\\
-$^3A'(\pi,\pis)$	&(0,9)	&(3,0)	&5.69$^b$	&5.85$^b$	&5.48$^b$	&5.80$^b$	&5.72$^b$	&5.74\\
-$^3A''(n,\pis)$		&(2,5)	&(1,3)	&6.58$^a$	&6.44$^a$	&6.10$^a$	&6.43$^a$	&6.37$^a$	&6.31\\
+            $^1A''(\pi,3s)$		&(2,5)	&(1,3)	&5.04$^a$	&5.88$^a$	&5.66$^a$	&5.74$^a$	&5.68$^a$	&5.70\\
+            $^1A'(\pi,3p)$		&(0,9)	&(3,0)	&6.18$^b$	&6.69$^b$	&6.45$^b$	&6.61$^b$	&6.56$^b$	&6.41\\
+            $^1A''(\pi,3p)$		&(4,6)	&(1,7)	&5.43$^c$	&6.57$^c$	&6.47$^c$	&6.47$^c$	&6.44$^c$	&6.50\\
+            $^1A''(n,\pis)$		&(2,5)	&(1,3)	&7.13$^a$	&6.94$^a$	&6.57$^a$	&6.92$^a$	&6.85$^a$	&6.73\\
+            $^1A''(\pi,3p)$		&(4,6)	&(1,7)	&5.74$^c$	&6.87$^c$	&6.67$^c$	&6.79$^c$	&6.77$^c$	&---\\
+            $^1A''(\pi,3s)$		&(4,6)	&(1,7)	&5.68$^c$	&6.89$^c$	&6.70$^c$	&6.82$^c$	&6.79$^c$	&---\\
+            $^1A'(\pi,\pis)$	&(0,9)	&(3,0)	&6.73$^b$	&6.88$^b$	&6.46$^b$	&6.89$^b$	&6.83$^b$	&6.87\\
+            $^1A'(n,3s)$		&(2,5)	&(2,0)	&6.36$^a$	&7.10$^a$	&6.91$^a$	&7.09$^a$	&7.07$^a$	&7.02\\
+            $^3A'(\pi,\pis)$	&(0,9)	&(3,0)	&4.55$^b$	&4.78$^b$	&4.53$^b$	&4.73$^b$	&4.68$^b$	&4.73\\
+            $^3A''(\pi,3s)$		&(2,5)	&(1,3)	&5.03$^a$	&5.86$^a$	&5.63$^a$	&5.72$^a$	&5.66$^a$	&5.66\\
+            $^3A'(\pi,\pis)$	&(0,9)	&(3,0)	&5.69$^b$	&5.85$^b$	&5.48$^b$	&5.80$^b$	&5.72$^b$	&5.74\\
+            $^3A''(n,\pis)$		&(2,5)	&(1,3)	&6.58$^a$	&6.44$^a$	&6.10$^a$	&6.43$^a$	&6.37$^a$	&6.31\\
 		\end{tabular}
 	\end{ruledtabular}
 	\flushleft
-	$^a$Using reference $(8e,7o)$ active space including valence $\pi$, $n_{\ce{N}}$ and $3s$ orbitals. 
+	$^a$Using reference $(8e,7o)$ active space including valence $\pi$, $\nN$ and $3s$ orbitals. 
 	$^b$Using reference $(6e,9o)$ active space including valence $\pi$ and four $3p_z$ orbitals. 
-	$^c$Using reference $(8e,10o)$ active space including valence $\pi$, $n_{\ce{N}}$, $3s$ and three $3p$ orbitals.
+	$^c$Using reference $(8e,10o)$ active space including valence $\pi$, $\nN$, $3s$ and three $3p$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of isobutene.}
+	\label{tab:isobutene}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_1(\pi,3s)$		&(3,2,0,0)	&(1,1,0,0)	&6.21a	&6.74a	&6.59a	&6.64a	&6.57a	&6.46\\
+            $^1A_1(\pi,3p_x)$	&(2,3,0,0)	&(2,0,0,0)	&6.90b	&7.32b	&7.14b	&7.24b	&7.18b	&7.01\\
+            $^3A_1(\pi,\pis)$	&(2,2,0,0)	&(2,0,0,0)	&4.66c	&4.59c	&4.41c	&4.58c	&4.53c	&4.53\\		
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (4e,5o) active space including valence $\pi$, $\sigCC$, $\sigsCC$ and $3s$ orbitals. 
+	$^b$Using reference (4e,5o) active space including valence $\pi$, $\sigCC$, $\sigsCC$ and $3p_x$ orbitals. 
+	$^c$Using reference (4e,4o) active space including valence $\pi$, $\sigCC$ and $\sigsCC$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of methylenecyclopropene.}
+	\label{tab:methylenecyclopropene}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_2(\pi,\pis)$	&(0,3,0,1)	&(1,0,1,0)	&4.47$^a$	&4.40$^a$	&4.12$^a$	&4.39$^a$	&4.33$^a$	&4.28\\
+            $^1B_1(\pi,3s)$		&(1,3,0,1)	&(1,1,0,0)	&4.92$^b$	&5.57$^b$	&5.44$^b$	&5.46$^b$	&5.41$^b$	&5.44\\
+            $^1A_2(\pi,3p_y)$	&(0,3,1,1)	&(1,0,0,1)	&5.37$^b$	&6.09$^b$	&5.97$^b$	&5.97$^b$	&5.92$^b$	&5.96\\
+            $^1A_1(\pi,3p_x)$	&(0,6,0,1)	&(5,0,0,0)	&5.37$^c$	&6.26$^c$	&6.16$^c$	&6.17$^c$	&6.13$^c$	&6.12\\
+            $^3B_2(\pi,\pis)$	&(0,3,0,1)	&(1,0,1,0)	&3.44$^a$	&3.57$^a$	&3.34$^a$	&3.55$^a$	&3.49$^a$	&3.49\\
+            $^3A_1(\pi,\pis)$	&(0,5,0,1)	&(4,0,0,0)	&4.60$^d$	&4.82$^d$	&4.58$^d$	&4.77$^d$	&4.72$^d$	&4.74\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (4e,4o) active space including valence $\pi$. 
+	$^b$Using reference (4e,5o) active space including valence $\pi$ and $3s$. 
+	$^c$Using reference (4e,5o) active space including valence $\pi$ and $3p_y$.
+	$^d$Using reference (4e,7o) active space including valence $\pi$, two $3p_x$ and one $3d_{xz}$. 
+	$^e$Using reference (4e,6o) active space including valence $\pi$, one $3p_x$ and one $3d_{xz}$. 
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of propynal.}
+	\label{tab:propynal}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a',a'')$		&	$(A',A'')$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A''(n,\pis)$		&(3,4)	&(1,2)	&4.00$^a$	&3.92$^a$	&3.64$^a$	&3.90$^a$	&3.86$^a$	&3.80\\
+            $^1A''(\pi,\pis)$	&(3,4)	&(1,2)	&6.62$^a$	&5.82$^a$	&5.49$^a$	&5.81$^a$	&5.72$^a$	&5.54\\
+            $^3A''(n,\pis)$		&(3,4)	&(1,1)	&3.52$^a$	&3.48$^a$	&3.26$^a$	&3.52$^a$	&3.50$^a$	&3.47\\
+            $^3A'(\pi,\pis)$	&(2,4)	&(2,0)	&4.69$^b$	&4.59$^b$	&4.30$^b$	&4.59$^b$	&4.54$^b$	&4.47\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (8e,7o) active space including valence $\pi$ and $\nO$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of pyrazine.}
+	\label{tab:pyrazine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_g,b_{3u},b_{2u},b_{1g},b_{1u},b_{2g},b_{3g},a_u)$		&	$(A_g,B_{3u},B_{2u},B_{1g},B_{1u},B_{2g},B_{3g},A_u)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_{3u}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,1,0,0,0,0,0,0)	&4.76a	&4.09a	&3.66a	&4.31a	&4.30a	&4.15\\
+            $^1A_{u}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,0,0,0,0,0,0,1)	&5.90a	&4.76a	&4.26a	&5.10a	&5.10a	&4.98\\
+            $^1B_{2u}(\pi,\pis)$	&(0,2,0,1,0,2,0,1)	&(1,0,1,0,0,0,0,0)	&4.97b	&5.13b	&4.65b	&5.09b	&5.03b	&5.02\\
+            $^1B_{2g}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,0,0,0,0,1,0,0)	&5.80a	&5.68a	&5.27a	&5.73a	&5.70a	&5.71\\
+            $^1A_{g}(n,3s)$			&(2,2,0,1,1,2,0,1)	&(2,0,0,0,0,0,0,0)	&6.69c	&6.66c	&6.27c	&6.81c	&6.80c	&6.65\\
+            $^1B_{1g}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,0,0,1,0,0,0,0)	&7.16a	&6.61a	&6.07a	&6.78a	&6.76a	&6.74\\
+            $^1B_{1u}(\pi,\pis)$	&(0,4,0,1,0,2,0,2)	&(1,0,0,0,3,0,0,0)	&8.04d	&7.14d	&6.72d	&7.20d	&7.12d	&6.88\\
+            $^1B_{1g}(\pi,3s)$		&(1,2,0,1,0,2,0,1)	&(1,0,0,1,0,0,0,0)	&6.73e	&7.41e	&7.27e	&7.24e	&7.18e	&7.21\\
+            $^1B_{2u}(n,3p_y)$		&(1,2,1,1,1,2,0,1)	&(1,0,2,0,0,0,0,0)	&7.49f	&7.34f	&6.93f	&7.43f	&7.40f	&7.24\\
+            $^1B_{1u}(n,3p_z)$		&(1,2,0,1,2,2,0,1)	&(1,0,0,0,3,0,0,0)	&7.83g	&7.55g	&7.08g	&7.64g	&7.59g	&7.44\\
+            $^1B_{1u}(\pi,\pis)$	&(0,4,0,1,0,2,0,2)	&(1,0,0,0,3,0,0,0)	&9.65d	&8.59d	&7.96d	&8.68d	&8.57d	&7.98\\
+            $^3B_{3u}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,1,0,0,0,0,0,0)	&4.16a	&3.49a	&3.08a	&3.72a	&3.71a	&3.59\\
+            $^3B_{1u}(\pi,\pis)$	&(0,4,0,1,0,2,0,2)	&(1,0,0,0,2,0,0,0)	&3.98d	&4.44d	&4.15d	&4.34d	&4.28d	&4.35\\
+            $^3B_{2u}(\pi,\pis)$	&(0,2,0,1,0,2,0,1)	&(1,0,1,0,0,0,0,0)	&4.62b	&4.44b	&4.09b	&4.47b	&4.41b	&4.39\\
+            $^3A_{u}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,0,0,0,0,0,0,1)	&5.85a	&4.73a	&4.21a	&5.07a	&5.07a	&4.93\\
+            $^3B_{2g}(n,\pis)$		&(1,2,0,1,1,2,0,1)	&(1,0,0,0,0,1,0,0)	&5.25a	&5.04a	&4.66a	&5.14a	&5.11a	&5.08\\
+            $^3B_{1u}(\pi,\pis)$	&(0,4,0,1,0,2,0,2)	&(1,0,0,0,2,0,0,0)	&5.15d	&5.29d	&4.92d	&5.25d	&5.19d	&5.28\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (10e,8o) active space including valence $\pi$ and $\nN$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
+	$^c$Using reference (10e,9o) active space including valence $\pi$, $\nN$ and $3s$ orbitals. 
+	$^d$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals. 
+	$^e$Using reference (6e,7o) active space including valence $\pi$ and $3s$ orbitals. 
+	$^f$Using reference (10e,9o) active space including valence $\pi$, $\nN$ and $3p_y$ orbitals. 
+	$^g$Using reference (10e,9o) active space including valence $\pi$, $\nN$ and $3p_z$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of pyridazine.}
+	\label{tab:pyridazine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_1(n,\pis)$		&(1,3,1,3)	&(1,1,0,0)	&4.29$^a$	&3.74$^a$	&3.36$^a$	&3.94$^a$	&3.92$^a$	&3.83\\
+            $^1A_2(n,\pis)$		&(1,3,1,3)	&(1,0,0,1)	&4.83$^a$	&4.29$^a$	&3.87$^a$	&4.49$^a$	&4.48$^a$	&4.37\\
+            $^1A_1(\pi,\pis)$	&(0,3,0,3)	&(2,0,0,0)	&5.12$^b$	&5.34$^b$	&4.87$^b$	&5.30$^b$	&5.25$^b$	&5.26\\
+            $^1A_2(n,\pis)$		&(1,3,1,3)	&(1,0,0,2)	&6.26$^a$	&5.73$^a$	&5.19$^a$	&5.93$^a$	&5.89$^a$	&5.72\\
+            $^1B_2(n,3s)$		&(2,3,1,3)	&(1,0,1,0)	&5.99$^c$	&6.18$^c$	&5.90$^c$	&6.28$^c$	&6.27$^c$	&6.17\\
+            $^1B_1(n,\pis)$		&(1,3,1,3)	&(1,2,0,0)	&7.16$^a$	&6.50$^a$	&5.94$^a$	&6.72$^a$	&6.67$^a$	&6.37\\
+            $^1B_2(\pi,\pis)$	&(0,5,0,4)	&(1,0,1,0)	&7.54$^d$	&7.26$^d$	&6.82$^d$	&7.25$^d$	&7.17$^d$	&6.75\\
+            $^3B_1(n,\pis)$		&(1,3,1,3)	&(1,1,0,0)	&3.60$^a$	&3.08$^a$	&2.72$^a$	&3.29$^a$	&3.28$^a$	&3.19\\
+            $^3A_2(n,\pis)$		&(1,3,1,3)	&(1,0,0,1)	&4.49$^a$	&4.01$^a$	&3.59$^a$	&4.20$^a$	&4.18$^a$	&4.11\\
+            $^3B_2(\pi,\pis)$	&(0,3,0,3)	&(1,0,1,0)	&3.93$^b$	&4.44$^b$	&4.13$^b$	&4.30$^b$	&4.24$^b$	&4.34\\
+            $^3A_1(\pi,\pis)$	&(0,3,0,3)	&(2,0,0,0)	&4.93$^b$	&4.87$^b$	&4.48$^b$	&4.89$^b$	&4.83$^b$	&4.82\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (10e,8o) active space including valence $\pi$ and $\nN$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
+	$^c$Using reference (10e,9o) active space including valence $\pi$, $\nN$ and $3s$ orbitals. 
+	$^d$Using reference (6e,9o) active space including valence $\pi$, $\nN$ and three $3p_x$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of pyridine.}
+	\label{tab:pyridine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_1(n,\pis)$		&(1,4,1,2)	&(1,2,0,0)	&5.43$^a$	&5.15$^a$	&4.81$^a$	&5.18$^a$	&5.13$^a$	&4.95\\
+            $^1B_2(\pi,\pis)$	&(0,7,0,3)	&(1,0,2,0)	&5.03$^b$	&5.18$^b$	&4.76$^b$	&5.15$^b$	&5.09$^b$	&5.14\\
+            $^1A_2(n,\pis)$		&(2,4,0,2)	&(1,0,0,2)	&6.30$^c$	&5.46$^c$	&5.03$^c$	&5.63$^c$	&5.59$^c$	&5.40\\
+            $^1A_1(\pi,\pis)$	&(0,4,0,2)	&(2,0,0,0)	&7.90$^d$	&6.92$^d$	&6.27$^d$	&7.04$^d$	&6.93$^d$	&6.62\\
+            $^1A_1(n,3s)$		&(2,4,0,2)	&(2,0,0,0)	&6.40$^c$	&6.90$^c$	&6.67$^c$	&6.97$^c$	&6.96$^c$	&6.76\\
+            $^1A_2(\pi,3s)$		&(2,4,0,2)	&(1,0,0,2)	&6.60$^c$	&7.08$^c$	&6.87$^c$	&6.88$^c$	&6.80$^c$	&6.82\\
+            $^1B_2(\pi,\pis)$	&(0,7,0,3)	&(1,0,2,0)	&7.45$^b$	&7.92$^b$	&7.67$^b$	&7.80$^b$	&7.73$^b$	&7.40\\
+            $^1B_1(\pi,3p_y)$	&(1,4,1,2)	&(1,2,0,0)	&7.12$^a$	&7.70$^a$	&7.51$^a$	&7.48$^a$	&7.40$^a$	&7.38\\
+            $^1A_1(\pi,\pis)$	&(0,4,0,2)	&(4,0,0,0)	&9.49$^d$	&7.66$^d$	&6.63$^d$	&7.87$^d$	&7.70$^d$	&7.39\\
+            $^3A_1(\pi,\pis)$	&(0,4,0,2)	&(2,0,0,0)	&3.98$^d$	&4.40$^d$	&4.06$^d$	&4.29$^d$	&4.22$^d$	&4.30\\
+            $^3B_1(n,\pis)$		&(1,4,0,2)	&(1,1,0,0)	&4.65$^e$	&4.48$^e$	&4.21$^e$	&4.57$^e$	&4.55$^e$	&4.46\\
+            $^3B_2(\pi,\pis)$	&(0,7,0,3)	&(1,0,2,0)	&4.83$^b$	&4.86$^b$	&4.53$^b$	&4.81$^b$	&4.74$^b$	&4.79\\
+            $^3A_1(\pi,\pis)$	&(0,4,0,2)	&(3,0,0,0)	&5.11$^d$	&5.09$^d$	&4.63$^d$	&5.09$^d$	&5.02$^d$	&5.04\\
+            $^3A_2(n,\pis)$		&(1,4,0,2)	&(1,0,0,1)	&5.94$^e$	&5.33$^e$	&4.96$^e$	&5.53$^e$	&5.51$^e$	&5.36\\
+            $^3B_2(\pi,\pis)$	&(0,7,0,3)	&(1,0,2,0)	&6.93$^b$	&6.40$^b$	&5.99$^b$	&6.43$^b$	&6.35$^b$	&6.24\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (8e,8o) active space including valence $\pi$, $\nN$ and $3p_y$ orbitals. 
+	$^b$Using reference (6e,10o) active space including valence $\pi$ and four $3p_x$ orbitals. 
+	$^c$Using reference (8e,8o) active space including valence $\pi$, $\nN$ and $3s$ orbitals. 
+	$^d$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
+	$^e$Using reference (8e,7o) active space including valence $\pi$ and $\nN$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of pyrimidine.}
+	\label{tab:pyrimidine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_1(n,\pis)$		&(1,4,1,2)	&(1,1,0,0)	&4.85$^a$	&4.44$^a$	&4.07$^a$	&4.58$^a$	&4.55$^a$	&4.44\\
+            $^1A_2(n,\pis)$		&(1,4,1,2)	&(1,0,0,1)	&5.52$^a$	&4.80$^a$	&4.36$^a$	&5.02$^a$	&5.00$^a$	&4.85\\
+            $^1B_2(\pi,\pis)$	&(0,6,0,3)	&(1,0,1,0)	&5.28$^b$	&5.42$^b$	&4.98$^b$	&5.41$^b$	&5.36$^b$	&5.38\\
+            $^1A_2(n,\pis)$		&(1,4,1,2)	&(1,0,0,2)	&6.70$^a$	&5.92$^a$	&5.32$^a$	&6.16$^a$	&6.10$^a$	&5.92\\
+            $^1B_1(n,\pis)$		&(1,4,1,2)	&(1,2,0,0)	&7.20$^a$	&6.31$^a$	&5.65$^a$	&6.58$^a$	&6.53$^a$	&6.26\\
+            $^1B_2(n,3s)$		&(2,4,1,2)	&(1,0,2,0)	&6.86$^c$	&6.85$^c$	&6.50$^c$	&6.89$^c$	&6.86$^c$	&6.70\\
+            $^1A_1(\pi,\pis)$	&(0,6,0,3)	&(2,0,0,0)	&7.69$^b$	&7.31$^b$	&6.94$^b$	&7.29$^b$	&7.22$^b$	&6.88\\
+            $^3B_1(n,\pis)$		&(1,4,1,2)	&(1,1,0,0)	&4.45$^a$	&4.05$^a$	&3.67$^a$	&4.20$^a$	&4.18$^a$	&4.09\\
+            $^3A_1(\pi,\pis)$	&(0,6,0,3)	&(2,0,0,0)	&4.22$^b$	&4.57$^b$	&4.25$^b$	&4.51$^b$	&4.44$^b$	&4.51\\
+            $^3A_2(n,\pis)$		&(1,4,1,2)	&(1,0,0,1)	&5.20$^a$	&4.63$^a$	&4.16$^a$	&4.81$^a$	&4.78$^a$	&4.66\\
+            $^3B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,1,0)	&5.10$^d$	&5.01$^d$	&4.60$^d$	&5.03$^d$	&4.97$^d$	&4.96\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (10e,8o) active space including valence $\pi$ and $\nN$ orbitals. 
+	$^b$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals. 
+	$^c$Using reference (10e,9o) active space including valence $\pi$, $\nN$ and $3s$ orbitals. 
+	$^d$Using reference (6e,6o) active space including valence $\pi$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of pyrrole.}
+	\label{tab:pyrrole}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&4.49$^a$	&5.44$^a$	&5.23$^a$	&5.28$^a$	&5.23$^a$	&5.24\\
+            $^1B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&5.22$^b$	&6.26$^b$	&6.07$^b$	&6.08$^b$	&6.02$^b$	&6.00\\
+            $^1A_2(\pi,3p_z)$	&(2,3,0,2)	&(1,0,0,2)	&4.89$^c$	&6.16$^c$	&6.02$^c$	&6.01$^c$	&5.97$^c$	&6.00\\
+            $^1B_2(\pi,\pis)$	&(0,4,0,2)	&(1,0,2,0)	&7.73$^d$	&6.62$^d$	&6.36$^d$	&6.45$^d$	&6.38$^d$	&6.26\\
+            $^1A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&6.47$^e$	&6.41$^e$	&5.84$^e$	&6.43$^e$	&6.34$^e$	&6.30\\
+            $^1B_2(\pi,3p_x)$	&(0,4,0,2)	&(1,0,2,0)	&5.82$^d$	&6.75$^d$	&6.11$^d$	&6.92$^d$	&6.82$^d$	&6.83\\
+            $^3B_2(\pi,\pis)$	&(0,3,0,2)	&(1,0,1,0)	&4.24$^e$	&4.57$^e$	&4.30$^e$	&4.49$^e$	&4.44$^e$	&4.51\\
+            $^3A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&4.47$^a$	&5.41$^a$	&5.21$^a$	&5.26$^a$	&5.20$^a$	&5.21\\
+            $^3A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&5.52$^e$	&5.50$^e$	&5.04$^e$	&5.49$^e$	&5.40$^e$	&5.45\\
+            $^3B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&5.18$^b$	&6.22$^b$	&6.03$^b$	&6.04$^b$	&5.98$^b$	&5.91\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$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,6o) active space including valence $\pi$ and $3p_x$ orbitals. 
+	$^e$Using reference (6e,5o) active space including valence $\pi$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of tetrazine.}
+	\label{tab:tetrazine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_g,b_{3u},b_{2u},b_{1g},b_{1u},b_{2g},b_{3g},a_u)$		&	$(A_g,B_{3u},B_{2u},B_{1g},B_{1u},B_{2g},B_{3g},A_u)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1B_{3u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,1,0,0,0,0,0,0)	&2.99$^a$	&2.31$^a$	&1.91$^a$	&2.54$^a$	&2.53$^a$	&2.47\\
+            $^1A_{u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,0,1)	&4.37$^a$	&3.49$^a$	&3.00$^a$	&3.77$^a$	&3.78$^a$	&3.69\\
+            $^1A_{g}(\rm double)$		&(1,2,1,1,1,2,1,1)	&(2,0,0,0,0,0,0,0)	&5.42$^a$	&4.69$^a$	&4.48$^a$	&4.85$^a$	&4.87$^a$	&---\\
+            $^1B_{1g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,1,0,0,0,0)	&5.41$^a$	&4.83$^a$	&4.33$^a$	&5.02$^a$	&5.00$^a$	&4.93\\
+            $^1B_{2u}(\pi,\pis)$	&(0,2,0,1,0,2,0,1)	&(1,0,1,0,0,0,0,0)	&5.04$^b$	&5.31$^b$	&4.84$^b$	&5.26$^b$	&5.23$^b$	&5.21\\
+            $^1B_{2g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,1,0,0)	&5.43$^a$	&5.38$^a$	&4.90$^a$	&5.42$^a$	&5.38$^a$	&5.45\\
+            $^1A_{u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,0,2)	&6.37$^a$	&5.51$^a$	&4.92$^a$	&5.80$^a$	&5.80$^a$	&5.53\\
+            $^1B_{3g}(\rm double)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,1,0)	&6.59$^a$	&5.85$^a$	&5.22$^a$	&6.20$^a$	&6.22$^a$	&---\\
+            $^1B_{2g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,2,0,0)	&6.79$^a$	&5.96$^a$	&5.18$^a$	&6.27$^a$	&6.28$^a$	&6.12\\
+            $^1B_{1g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,2,0,0,0,0)	&7.18$^{a,c}$	&6.59$^{a,c}$	&5.89$^{a,c}$	&6.79$^{a,c}$	&6.72$^{a,c}$	&6.91\\
+            $^3B_{3u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,1,0,0,0,0,0,0)	&2.38$^a$	&1.70$^a$	&1.31$^a$	&1.94$^a$	&1.93$^a$	&1.85\\
+            $^3A_{u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,0,1)	&4.06$^a$	&3.26$^a$	&2.78$^a$	&3.52$^a$	&3.52$^a$	&3.45\\
+            $^3B_{1g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,1,0,0,0,0)	&4.66$^a$	&4.10$^a$	&3.62$^a$	&4.32$^a$	&4.30$^a$	&4.20\\
+            $^3B_{1u}(\pi,\pis)$	&(0,4,0,1,0,2,0,2)	&(1,0,0,0,2,0,0,0)	&3.90$^d$	&4.55$^d$	&4.29$^d$	&4.39$^d$	&4.34$^d$	&4.49\\
+            $^3B_{2u}(\pi,\pis)$	&(0,2,0,1,0,2,0,1)	&(1,0,1,0,0,0,0,0)	&4.68$^b$	&4.55$^b$	&4.20$^b$	&4.60$^b$	&4.55$^b$	&4.52\\
+            $^3B_{2g}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,1,0,0)	&5.17$^a$	&5.02$^a$	&4.53$^a$	&5.10$^a$	&5.07$^a$	&5.04\\
+            $^3A_{u}(n,\pis)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,0,2)	&6.12$^a$	&5.07$^a$	&4.44$^a$	&5.41$^a$	&5.41$^a$	&5.11\\
+            $^3B_{3g}(\rm double)$		&(1,2,1,1,1,2,1,1)	&(1,0,0,0,0,0,1,0)	&6.56$^a$	&5.39$^a$	&4.86$^a$	&5.83$^a$	&5.85$^a$	&---\\
+            $^3B1u(\pi,\pis)$		&(0,4,0,1,0,2,0,2)	&(1,0,0,0,2,0,0,0)	&5.32$^d$	&5.46$^d$	&5.08$^d$	&5.44$^d$	&5.39$^d$	&5.42\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (14e,10o) active space including valence $\pi$ and $\nN$ orbitals. 
+	$^b$Using reference (6e,6o) active space including valence $\pi$ orbitals. 
+	$^c$Level shift set to \SI{0.4}{\hartree}. 
+	$^d$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of thioacetone.}
+	\label{tab:thioacetone}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A_2(n,\pis)$		&(2,2,1,0)	&(1,0,0,1)	&2.72$^a$	&2.58$^a$	&2.33$^a$	&2.60$^a$	&2.53$^a$	&2.53\\
+            $^1B_2(n,3s)$		&(4,2,1,0)	&(1,0,2,0)	&4.80$^b$	&5.60$^b$	&5.48$^b$	&5.64$^b$	&5.61$^b$	&5.56\\
+            $^1A_1(\pi,\pis)$	&(2,2,2,0)	&(3,0,0,0)	&6.94$^d$	&6.42$^d$	&5.98$^d$	&6.40$^d$	&6.26$^d$	&5.88\\
+            $^1B_2(n,3p_z)$		&(4,2,1,0)	&(1,0,2,0)	&5.57$^b$	&6.51$^b$	&6.40$^b$	&6.53$^b$	&6.49$^b$	&6.51\\
+            $^1A_1(n,3p_y)$		&(2,2,2,0)	&(3,0,0,0)	&6.24$^d$	&6.66$^d$	&6.41$^d$	&6.59$^d$	&6.50$^d$	&6.61\\
+            $^3A_2(n,\pis)$		&(2,2,1,0)	&(1,0,0,1)	&2.52$^a$	&2.34$^a$	&2.09$^a$	&2.38$^a$	&2.31$^a$	&2.33\\
+            $^3A_1(\pi,\pis)$	&(2,2,0,0)	&(2,0,0,0)	&3.52$^c$	&3.48$^c$	&3.29$^c$	&3.48$^c$	&3.43$^c$	&3.45\\
+	\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (6e,5o) active space including valence $\pi$, $\nO$, $\sigCO$ and $\sigsCO$ orbitals. 
+	$^b$Using reference (6e,7o) active space including valence $\pi$, $\nO$, $\sigCO$, $\sigsCO$, $3s$ and $3p_z$ orbitals. 
+	$^c$Using reference (4e,4o) active space including valence $\pi$, $\sigCO$ and $\sigsCO$ orbitals. 
+	$^d$Using reference (6e,6o) active space including valence $\pi$, $\nO$, $\sigCO$, $\sigsCO$ and $3p_y$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of thiophene.}
+	\label{tab:thiophene}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&6.11$^a$	&5.84$^a$	&5.21$^a$	&5.89$^a$	&5.79$^a$	&5.64\\
+            $^1B_2(\pi,\pis)$	&(0,5,0,2)	&(1,0,2,0)	&6.94$^b$	&6.35$^b$	&5.89$^b$	&6.44$^b$	&6.35$^b$	&5.98\\
+            $^1A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&5.70$^c$	&6.28$^c$	&6.07$^c$	&6.16$^c$	&6.10$^c$	&6.14\\
+            $^1B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&6.02$^d$	&6.21$^d$	&5.90$^d$	&6.16$^d$	&6.10$^d$	&6.14\\
+            $^1A_2(\pi,3p_y)$	&(0,3,1,2)	&(1,0,0,1)	&6.05$^d$	&6.32$^d$	&5.98$^d$	&6.28$^d$	&6.21$^d$	&6.21\\
+            $^1B_1(\pi,3s)$		&(1,3,1,2)	&(1,2,0,0)	&5.78$^e$	&6.57$^e$	&6.28$^e$	&6.51$^e$	&6.44$^e$	&6.49\\
+            $^1B_2(\pi,3p_x)$	&(0,5,0,2)	&(1,0,2,0)	&6.80$^b$	&7.29$^b$	&7.03$^b$	&7.20$^b$	&7.13$^b$	&7.29\\
+            $^1A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&8.29$^{a,f}$	&7.62$^{a,f}$	&6.85$^{a,f}$	&7.71$^{a,f}$	&7.56$^{a,f}$	&7.31\\
+            $^3B_2(\pi,\pis)$	&(0,3,0,2)	&(1,0,1,0)	&3.68$^a$	&3.98$^a$	&3.71$^a$	&3.90$^a$	&3.84$^a$	&3.92\\
+            $^3A_1(\pi,\pis)$	&(0,3,0,2)	&(3,0,0,0)	&4.97$^a$	&4.85$^a$	&4.39$^a$	&4.87$^a$	&4.79$^a$	&4.76\\
+            $^3B_1(\pi,3p_y)$	&(0,3,1,2)	&(1,1,0,0)	&5.86$^d$	&5.97$^d$	&5.64$^d$	&5.94$^d$	&5.88$^d$	&5.93\\
+            $^3A_2(\pi,3s)$		&(1,3,0,2)	&(1,0,0,1)	&5.65$^c$	&6.22$^c$	&6.01$^c$	&6.11$^c$	&6.04$^c$	&6.08\\
+	\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (6e,5o) active space including valence $\pi$ orbitals. 
+	$^b$Using reference (6e,7o) active space including valence $\pi$ and two $3p_x$ orbitals. 
+	$^c$Using reference (6e,6o) active space including valence $\pi$ and $3s$ orbitals. 
+	$^d$Using reference (6e,6o) active space including valence $\pi$ and $3p_y$ orbitals. 
+	$^e$Using reference (6e,7o) active space including valence $\pi$, $3s$ and $3p_y$ orbitals. 
+	$^f$Strong double-excitation character.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of thiopropynal.}
+	\label{tab:thiopropynal}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a',a'')$		&	$(A',A'')$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A''(n,\pis)$	&(3,4)	&(1,1)	&2.06$^a$	&2.05$^a$	&1.84$^a$	&2.05$^a$	&2.00$^a$	&2.03\\
+            $^3A''(n,\pis)$	&(3,4)	&(1,1)	&1.85$^a$	&1.81$^a$	&1.60$^a$	&1.84$^a$	&1.79$^a$	&1.80\\
+		\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (8e,7o) active space including valence $\pi$ and $\nO$ orbitals.
+\end{table*}
+
+\begin{table*}
+	\caption{CASPT3/aug-cc-pVTZ vertical transition energies (eV) of triazine.}
+	\label{tab:triazine}
+	\begin{ruledtabular}
+		\begin{tabular}{lcccccccc}
+			State	&	Active space			&	State-average			&	CASSCF	&	CASPT2	&	CASPT2	&	CASPT3		&	CASPT3	&	TBE	\\
+					&	$(a_1,b_1,b_2,a_2)$		&	$(A_1,B_1,B_2,A_2)$		&			&	IPEA	&	NOIPEA	&	IPEA		&	NOIPEA	&		\\
+			\hline
+            $^1A_1''(n,\pis)$	&(2,4,1,2)	&(1,2,0,2)	&5.88$^a$	&4.62$^a$	&3.90$^a$	&5.00$^a$	&4.99$^a$	&4.72\\
+            $^1A_2''(n,\pis)$	&(2,4,1,2)	&(1,1,0,0)	&5.14$^a$	&4.77$^a$	&4.39$^a$	&4.90$^a$	&4.87$^a$	&4.75\\
+            $^1E''(n,\pis)$		&(2,4,1,2)	&(1,2,0,2)	&5.51$^a$	&4.76$^a$	&4.14$^a$	&5.01$^a$	&4.98$^a$	&4.78\\
+            $^1A_2'(\pi,\pis)$	&(0,6,0,3)	&(1,0,1,0)	&5.55$^b$	&5.76$^b$	&5.32$^b$	&5.75$^b$	&5.72$^b$	&5.75\\
+            $^1A_1'(\pi,\pis)$	&(0,6,0,3)	&(2,0,0,0)	&8.20$^b$	&7.43$^b$	&6.89$^b$	&7.50$^b$	&7.41$^b$	&7.24\\
+            $^1E'(n,3s)$		&(3,4,1,2)	&(2,0,2,0)	&7.40$^c$	&7.48$^c$	&7.15$^c$	&7.53$^c$	&7.49$^c$	&7.32\\
+            $^1E''(n,\pis)$		&(2,4,1,2)	&(1,1,0,1)	&8.26$^a$	&7.75$^a$	&7.04$^a$	&7.92$^a$	&7.90$^a$	&7.78\\
+            $^1E'(\pi,\pis)$	&(0,6,0,3)	&(4,0,3,0)	&10.03$^b$	&8.65$^b$	&7.70$^b$	&8.83$^b$	&8.72$^b$	&7.94\\
+            $^3A_2''(n,\pis)$	&(2,4,1,2)	&(1,1,0,0)	&4.74$^a$	&4.37$^a$	&3.99$^a$	&4.51$^a$	&4.49$^a$	&4.33\\
+            $^3E''(n,\pis)$		&(2,4,1,2)	&(1,2,0,2)	&5.14$^a$	&4.47$^a$	&3.88$^a$	&4.71$^a$	&4.68$^a$	&4.51\\
+            $^3A_1''(n,\pis)$	&(2,4,1,2)	&(1,2,0,2)	&5.88$^a$	&4.70$^a$	&3.94$^a$	&5.06$^a$	&5.04$^a$	&4.73\\
+            $^3A_1'(\pi,\pis)$	&(0,6,0,3)	&(2,0,0,0)	&4.46$^b$	&4.88$^b$	&4.55$^b$	&4.81$^b$	&4.75$^b$	&4.85\\
+            $^3E'(\pi,\pis)$	&(0,6,0,3)	&(3,0,1,0)	&5.57$^b$	&5.62$^b$	&5.20$^b$	&5.62$^b$	&5.57$^b$	&5.59\\
+            $^3A_2'(\pi,\pis)$	&(0,6,0,3)	&(1,0,1,0)	&7.70$^b$	&6.62$^b$	&6.12$^b$	&6.76$^b$	&6.68$^b$	&6.62\\
+	\end{tabular}
+	\end{ruledtabular}
+	\flushleft
+	$^a$Using reference (12e,9o) active space including valence $\pi$ and $\nN$ orbitals. 
+	$^b$Using reference (6e,9o) active space including valence $\pi$ and three $3p_x$ orbitals. 
+	$^c$Using reference (12e,10o) active space including valence $\pi$, $\nN$ and $3s$ orbitals.
 \end{table*}
 
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