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24 lines
1.0 KiB
TeX
24 lines
1.0 KiB
TeX
\newcommand{\DZ}{cc-pVDZ}
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\newcommand{\TZ}{cc-pVTZ}
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\newcommand{\QZ}{cc-pVQZ}
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\newcommand{\AVDZ}{aug-cc-pVDZ}
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\newcommand{\AVTZ}{aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\begin{dfbOptions}
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\format{CT1}
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\excludecolumns{2,3,4,5,6,7,8,9,10,11,12,16,18,19,21}
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\set{QUEST#6}{0}
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\geometry{CC3}{aug-cc-pVTZ}
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\suffix{CT}
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\end{dfbOptions}
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\begin{tabular}
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& & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\
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Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$
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& CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\
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Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\
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\end{tabular} |