diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index f1e77c5..426087f 100644 --- a/Manuscript/G2-srDFT.tex +++ b/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*} diff --git a/Manuscript/VDZ.pdf b/Manuscript/VDZ.pdf index 21cf038..0442acf 100644 Binary files a/Manuscript/VDZ.pdf and b/Manuscript/VDZ.pdf differ diff --git a/Manuscript/VQZ.pdf b/Manuscript/VQZ.pdf index 11de9a1..c3202f9 100644 Binary files a/Manuscript/VQZ.pdf and b/Manuscript/VQZ.pdf differ diff --git a/Manuscript/VTZ.pdf b/Manuscript/VTZ.pdf index 34b670f..ec633ef 100644 Binary files a/Manuscript/VTZ.pdf and b/Manuscript/VTZ.pdf differ