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Manuscript/G2-srDFT.tex

@@ -485,26 +485,26 @@ iii) it vanishes in the limit of a complete basis set, hence guaranteeing an una
 %%% TABLE II %%%
 \begin{table}
 	\caption{
-	Statistical analysis (in \kcal) of the G2 atomization energies depicted in Fig.~\ref{fig:G2_AE}. 
+	Statistical analysis (in \kcal) of the G2 correlation energies depicted in Fig.~\ref{fig:G2_AE}. 
-	Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference data.
+	Mean absolute deviation (MAD), root-mean-square deviation (RMSD), and maximum deviation (MAX) with respect to the CCSD(T)/CBS reference correlation energies.
-	CA corresponds to the number of atomization energies (out of 55) obtained  with chemical accuracy.
+	CA corresponds to the number of correlation energies (out of 55) obtained with chemical accuracy.
 	\label{tab:stats}}
 	\begin{ruledtabular}
 		\begin{tabular}{ldddd}
 			Method					&	\tabc{MAD}	&	\tabc{RMSD}		&	\tabc{MAX}	&	\tabc{CA}	\\
 			\hline
-			CCSD(T)/cc-pVDZ			&	22.56		&	25.72			&	72.08		&	0			\\
+			CCSD(T)/cc-pVDZ			&	14.29		&	16.21			&	36.95		&	2			\\
-			CCSD(T)/cc-pVTZ			&	7.79		&	8.90			&	25.99		&	2			\\
+			CCSD(T)/cc-pVTZ			&	6.06		&	6.84			&	14.25		&	2			\\
-			CCSD(T)/cc-pVQZ			&	3.03		&	3.55			&	11.66		&	5			\\
+			CCSD(T)/cc-pVQZ			&	2.50		&	2.86			&	6.75		&	9			\\
 			CCSD(T)/cc-pV5Z			&	1.28		&	1.46			&	3.46		&	21			\\
 			\\
-			CCSD(T)+LDA/cc-pVDZ		&	11.49		&	13.89			&	54.88		&	2			\\
+			CCSD(T)+LDA/cc-pVDZ		&	3.24		&	3.67			&	8.13		&	7			\\
-			CCSD(T)+LDA/cc-pVTZ		&	2.89		&	3.79			&	16.77		&	10			\\
+			CCSD(T)+LDA/cc-pVTZ		&	1.19		&	1.49			&	4.67		&	27			\\
-			CCSD(T)+LDA/cc-pVQZ		&	0.70		&	1.17			&	6.22		&	46			\\
+			CCSD(T)+LDA/cc-pVQZ		&	0.33		&	0.44			&	1.32		&	53			\\
 			\\
-			CCSD(T)+PBE/cc-pVDZ		&	8.44		&	10.79			&	45.81		&	2			\\
+			CCSD(T)+PBE/cc-pVDZ		&	1.96		&	2.59			&	7.33		&	19			\\
-			CCSD(T)+PBE/cc-pVTZ		&	2.46		&	3.34			&	14.73		&	15			\\
+			CCSD(T)+PBE/cc-pVTZ		&	0.85		&	1.11			&	2.64		&	36			\\
-			CCSD(T)+PBE/cc-pVQZ		&	0.72		&	1.16			&	5.95		&	45			\\
+			CCSD(T)+PBE/cc-pVQZ		&	0.31		&	0.42			&	1.16		&	53			\\
 		\end{tabular}
 	\end{ruledtabular}
 \end{table}
@@ -515,7 +515,7 @@ iii) it vanishes in the limit of a complete basis set, hence guaranteeing an una
 	\includegraphics[width=\linewidth]{VTZ}
 	\includegraphics[width=\linewidth]{VQZ}
 	\caption{
-	Deviation (in \kcal) from CCSD(T)/CBS reference atomization energies obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
+	Deviation (in \kcal) from CCSD(T)/CBS reference correlation energies obtained with various methods with the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
 	The green region corresponds to chemical accuracy (i.e.~error below 1 {\kcal}).
 	\label{fig:G2_AE}}
 \end{figure*}