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small changes in Table

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Julien Toulouse 2020-01-26 21:42:04 +01:00
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Manuscript/srDFT_SC.tex
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@ -659,26 +659,26 @@ The performance of each of these functionals is tested in the following. Note th
& & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\ & & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\
\hline \hline
\ce{N2} & aug-cc-pVDZ & 321.9 [40.8] & 356.2 [6.5] & 355.5 [7.2] & 354.6 [8.1] \\ \ce{N2} & aug-cc-pVDZ & 321.9 [40.8] & 356.2 [6.5] & 355.5 [7.2] & 354.6 [8.1] \\
& aug-cc-pVTZ & 348.5 [14.2] & 361.5 [1.2] & 363.5 [-0.5] & 363.2 [-0.3] \\[0.1cm] & aug-cc-pVTZ & 348.5 [14.2] & 361.5 [1.2] & 363.5 [-0.5] & 363.2 [-0.3] \\
& aug-cc-pVQZ & 356.6 [6.1 ] & 362.8 [-0.1] & 364.2 [-1.5] & 364.3 [-1.6] \\[0.1cm] & aug-cc-pVQZ & 356.6 [6.1 ] & 362.8 [-0.1] & 364.2 [-1.5] & 364.3 [-1.6] \\[0.1cm]
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 362.7} \\[0.2cm] & & \multicolumn{4}{c}{Estimated exact:\fnm[2] 362.7} \\[0.2cm]
\hline \hline
& & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\ & & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\
\hline \hline
\ce{O2} & aug-cc-pVDZ & 171.4 [20.5] & 187.6 [4.3] & 187.6 [4.3] & 187.1 [4.8] \\ \ce{O2} & aug-cc-pVDZ & 171.4 [20.5] & 187.6 [4.3] & 187.6 [4.3] & 187.1 [4.8] \\
& aug-cc-pVTZ & 184.5 [7.4] & 190.3 [1.6] & 191.2 [0.7] & 191.0 [0.9] \\[0.1cm] & aug-cc-pVTZ & 184.5 [7.4] & 190.3 [1.6] & 191.2 [0.7] & 191.0 [0.9] \\
& aug-cc-pVQZ & 188.3 [3.6] & 190.3 [1.6] & 191.0 [0.9] & 190.9 [1.0] \\[0.1cm] & aug-cc-pVQZ & 188.3 [3.6] & 190.3 [1.6] & 191.0 [0.9] & 190.9 [1.0] \\[0.1cm]
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 191.9} \\[0.2cm] & & \multicolumn{4}{c}{Estimated exact:\fnm[2] 191.9} \\[0.2cm]
\hline \hline
& & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\ & & \tabc{exFCI} & \tabc{exFCI+$\pbeuegXi$} & \tabc{exFCI+$\pbeontXi$} & \tabc{exFCI+$\pbeontns$}\\
\hline \hline
\ce{F2} & aug-cc-pVDZ & 49.6 [12.6] & 54.8 [7.4] & 54.9 [7.3] & 54.8 [7.4] \\ \ce{F2} & aug-cc-pVDZ & 49.6 [12.6] & 54.8 [7.4] & 54.9 [7.3] & 54.8 [7.4] \\
& aug-cc-pVTZ & 59.3 [2.9] & 61.2 [1.0] & 61.5 [0.7] & 61.5 [0.7] \\[0.1cm] & aug-cc-pVTZ & 59.3 [2.9] & 61.2 [1.0] & 61.5 [0.7] & 61.5 [0.7] \\
& aug-cc-pVQZ & 60.1 [2.1] & 61.0 [1.2] & 61.3 [0.9] & 61.3 [0.9] \\[0.1cm] & aug-cc-pVQZ & 60.1 [2.1] & 61.0 [1.2] & 61.3 [0.9] & 61.3 [0.9] \\[0.1cm]
\hline \cline{2-6}\\[-0.3cm]
& & \tabc{CEEIS\fnm[3]} & \tabc{CEEIS\fnm[3]+$\pbeuegXi$} & \tabc{CEEIS\fnm[3]+$\pbeontXi$} & \tabc{CEEIS\fnm[3]+$\pbeontns$}\\ & & \tabc{CEEIS\fnm[3]} & \tabc{CEEIS\fnm[3]+$\pbeuegXi$} & \tabc{CEEIS\fnm[3]+$\pbeontXi$} & \tabc{CEEIS\fnm[3]+$\pbeontns$}\\
\hline \cline{2-6}\\[-0.3cm]
\ce{F2} & cc-pVDZ & 43.7 [18.5] & 51.0 [11.2] & 51.0 [11.2] & 50.7 [11.5] \\ & cc-pVDZ & 43.7 [18.5] & 51.0 [11.2] & 51.0 [11.2] & 50.7 [11.5] \\
& cc-pVTZ & 56.3 [5.9] & 59.2 [3.0] & 59.6 [2.6] & 59.5 [2.7] \\ & cc-pVTZ & 56.3 [5.9] & 59.2 [3.0] & 59.6 [2.6] & 59.5 [2.7] \\
& cc-pVQZ & 59.9 [2.3] & 61.3 [0.9] & 61.6 [0.6] & 61.6 [0.6] \\[0.1cm] & cc-pVQZ & 59.9 [2.3] & 61.3 [0.9] & 61.6 [0.6] & 61.6 [0.6] \\[0.1cm]
& & \multicolumn{4}{c}{Estimated exact:\fnm[2] 62.2} \\ & & \multicolumn{4}{c}{Estimated exact:\fnm[2] 62.2} \\