Update results

Manuscript/G2-srDFT.tex

@@ -673,23 +673,24 @@ iii) it vanishes in the limit of a complete basis set and thus garentees the cor
 	\caption{
 	Statistical analysis (in \kcal) of the G2 atomization 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.
+	CA corresponds to the number of atomization energies (out of 55) obtained  with chemical accuracy.
 	\label{tab:stats}}
 	\begin{ruledtabular}
-		\begin{tabular}{lddd}
-			Method					&	\tabc{MAD}	&	\tabc{RMSD}	&	\tabc{MAX}	\\
+		\begin{tabular}{ldddd}
+			Method					&	\tabc{MAD}	&	\tabc{RMSD}		&	\tabc{MAX}	&	\tabc{CA}	\\
 			\hline
-			CCSD(T)/cc-pVDZ			&	22.81		&	25.82			&	72.08	\\
-			CCSD(T)/cc-pVTZ			&	7.95		&	8.99			&	25.99	\\
-			CCSD(T)/cc-pVQZ			&	3.24		&	3.67			&	11.66	\\
-			CCSD(T)/cc-pV5Z			&	1.39		&	1.54			&	3.46	\\
+			CCSD(T)/cc-pVDZ			&	22.56		&	25.72			&	72.08		&	0			\\
+			CCSD(T)/cc-pVTZ			&	7.79		&	8.90			&	25.99		&	2			\\
+			CCSD(T)/cc-pVQZ			&	3.03		&	3.55			&	11.66		&	5			\\
+			CCSD(T)/cc-pV5Z			&	1.28		&	1.46			&	3.46		&	21			\\
 			\\
-			CCSD(T)+LDA/cc-pVDZ		&	11.75		&	13.99			&	54.88	\\
-			CCSD(T)+LDA/cc-pVTZ		&	3.11		&	3.94			&	16.77	\\
-			CCSD(T)+LDA/cc-pVQZ		&	0.87		&	1.36			&	6.22	\\
+			CCSD(T)+LDA/cc-pVDZ		&	11.49		&	13.89			&	54.88		&	2			\\
+			CCSD(T)+LDA/cc-pVTZ		&	2.89		&	3.79			&	16.77		&	10			\\
+			CCSD(T)+LDA/cc-pVQZ		&	0.70		&	1.17			&	6.22		&	46			\\
 			\\
-			CCSD(T)+PBE/cc-pVDZ		&	8.68		&	10.92			&	45.81	\\
-			CCSD(T)+PBE/cc-pVTZ		&	2.66		&	3.52			&	14.73	\\
-			CCSD(T)+PBE/cc-pVQZ		&	0.88		&	1.36			&	5.96	\\
+			CCSD(T)+PBE/cc-pVDZ		&	8.44		&	10.79			&	45.81		&	2			\\
+			CCSD(T)+PBE/cc-pVTZ		&	2.46		&	3.34			&	14.73		&	15			\\
+			CCSD(T)+PBE/cc-pVQZ		&	0.72		&	1.16			&	5.95		&	45			\\
 		\end{tabular}
 	\end{ruledtabular}
 \end{table}
@@ -700,7 +701,8 @@ iii) it vanishes in the limit of a complete basis set and thus garentees the cor
 	\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 atomization 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*}