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+\caption{Dissociation energy ($D_e$) in kcal/mol of the C$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets. $^a$ Results from Ref\cite{BytLaiRuedenJCP05} } \begin{ruledtabular} \begin{tabular}{lccccccc} %\hline @@ -111,7 +111,7 @@ V3Z & 139.9 & 140.3 & 145.3 & 142.8 V4Z & - & 143.6 & - & 145.8 & 146.2 & 145.3 & 147.0 \\ V5Z & - & 144.3 & - & 145.1 & 146.1 & 144.9 & 146.5 \\ %\hline - & \multicolumn{5}{c}{Estimated exact} \\ + & \multicolumn{5}{c}{Estimated exact $^a$} \\ & \multicolumn{5}{c}{ 146.9} \\ \end{tabular} \end{ruledtabular} @@ -119,7 +119,7 @@ V5Z & - & 144.3 & - & 145.1 \end{table*} \begin{table*} -\caption{Dissociation energy ($D_e$) in kcal/mol of the N$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\caption{Dissociation energy ($D_e$) in kcal/mol of the N$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. } \begin{ruledtabular} \begin{tabular}{lccccc} %\hline @@ -131,7 +131,7 @@ V4Z & 223.5 & 227.9 & 228.8 V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\ - & \multicolumn{5}{c}{ 227.6} \\ + & \multicolumn{5}{c}{228.5$^a$ } \\ \end{tabular} \end{ruledtabular} \label{conv_He_table} @@ -139,19 +139,19 @@ V5Z & 225.7 & 227.9 & 228.4 \begin{table*} -\caption{Dissociation energy ($D_e$) in kcal/mol of the F$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\caption{Dissociation energy ($D_e$) in kcal/mol of the F$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. } \begin{ruledtabular} \begin{tabular}{lccccc} %\hline & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ \hline -V2Z & 27.5 & 30.8 & 31.1 & 32.1 & 32.3 \\ +V2Z & 27.5 & 30.8 & 31.1 & 32.1 & 32.4 \\ V3Z & 35.4 & 37.0 & 37.5 & 37.5 & 37.8 \\ V4Z & 37.5 & 38.7 & 38.8 & 38.7 & 38.8 \\ V5Z & & & & & \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\ - & \multicolumn{5}{c}{ 39.0} \\ + & \multicolumn{5}{c}{ 38.2$^a$} \\ \end{tabular} \end{ruledtabular} \label{conv_He_table} @@ -159,7 +159,7 @@ V5Z & & & \begin{table*} -\caption{Dissociation energy ($D_e$) in kcal/mol of the O$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets.} +\caption{Dissociation energy ($D_e$) in kcal/mol of the O$_2$ molecule computed using FCIQMC, CIPSI, FCIQMC+F$_{12}$, CIPSI+LDA$_{\rm HF}$ and CIPSI+LDA$_{\text{HF-val}}$ (valence only interaction and density) in the Dunnng cc-pVXZ (VXZ) basis sets. $^a$ Results from Ref\cite{PetTouUmr-JCP-12} taking into account the ZPE correction. } \begin{ruledtabular} \begin{tabular}{lccccc} %\hline @@ -171,7 +171,7 @@ V4Z & 118.0 & 120.0 & 120.2 V5Z & & & & & \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\ - & \multicolumn{5}{c}{ 120.4} \\ + & \multicolumn{5}{c}{120.2 $^a$} \\ \end{tabular} \end{ruledtabular} \label{conv_He_table}