diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index d23e272..ab2b81f 100644 --- a/Manuscript/G2-srDFT.tex +++ b/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}. - 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. + 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 correlation energies. + 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-pVTZ & 7.79 & 8.90 & 25.99 & 2 \\ - CCSD(T)/cc-pVQZ & 3.03 & 3.55 & 11.66 & 5 \\ + CCSD(T)/cc-pVDZ & 14.29 & 16.21 & 36.95 & 2 \\ + CCSD(T)/cc-pVTZ & 6.06 & 6.84 & 14.25 & 2 \\ + 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-pVTZ & 2.89 & 3.79 & 16.77 & 10 \\ - CCSD(T)+LDA/cc-pVQZ & 0.70 & 1.17 & 6.22 & 46 \\ + CCSD(T)+LDA/cc-pVDZ & 3.24 & 3.67 & 8.13 & 7 \\ + CCSD(T)+LDA/cc-pVTZ & 1.19 & 1.49 & 4.67 & 27 \\ + 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-pVTZ & 2.46 & 3.34 & 14.73 & 15 \\ - CCSD(T)+PBE/cc-pVQZ & 0.72 & 1.16 & 5.95 & 45 \\ + CCSD(T)+PBE/cc-pVDZ & 1.96 & 2.59 & 7.33 & 19 \\ + CCSD(T)+PBE/cc-pVTZ & 0.85 & 1.11 & 2.64 & 36 \\ + 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*} diff --git a/Manuscript/VDZ.pdf b/Manuscript/VDZ.pdf index 9178e42..9a13a15 100644 Binary files a/Manuscript/VDZ.pdf and b/Manuscript/VDZ.pdf differ diff --git a/Manuscript/VQZ.pdf b/Manuscript/VQZ.pdf index c01e5f8..dbd566e 100644 Binary files a/Manuscript/VQZ.pdf and b/Manuscript/VQZ.pdf differ diff --git a/Manuscript/VTZ.pdf b/Manuscript/VTZ.pdf index 7b09410..ead8b26 100644 Binary files a/Manuscript/VTZ.pdf and b/Manuscript/VTZ.pdf differ