% methods \newcommand{\TDDFT}{TD-DFT} \newcommand{\CASSCF}{CASSCF} \newcommand{\CASPT}{CASPT2} \newcommand{\ADC}[1]{ADC(#1)} \newcommand{\CC}[1]{CC#1} \newcommand{\CCSD}{CCSD} \newcommand{\EOMCCSD}{EOM-CCSD} \newcommand{\CCSDT}{CCSDT} \newcommand{\CCSDTQ}{CCSDTQ} \newcommand{\CI}{CI} \newcommand{\sCI}{sCI} \newcommand{\exCI}{exCI} \newcommand{\FCI}{FCI} % basis \newcommand{\Pop}{6-31+G(d)} \newcommand{\AVDZ}{aug-cc-pVDZ} \newcommand{\AVTZ}{aug-cc-pVTZ} \newcommand{\DAVTZ}{d-aug-cc-pVTZ} \newcommand{\AVQZ}{aug-cc-pVQZ} \newcommand{\ACVQZ}{aug-cc-pCVQZ} \newcommand{\DAVQZ}{d-aug-cc-pVQZ} \newcommand{\TAVQZ}{t-aug-cc-pVQZ} \newcommand{\AVPZ}{aug-cc-pV5Z} \newcommand{\DAVPZ}{d-aug-cc-pV5Z} \begin{dfbOptions} \format{exoticcolumn} \firstState[\ce{CClF}]{^1A^\prime} \firstState[Formylfluoride]{^1A^\prime} \firstState[\ce{HCCl}]{^1A^\prime} \firstState[\ce{HCF}]{^1A^\prime} \firstState[\ce{HCP}]{^1\Sigma^+} \firstState[\ce{HPO}]{^1A^\prime} \firstState[\ce{HPS}]{^1A^\prime} \firstState[\ce{HSiF}]{^1A^\prime} \end{dfbOptions} \begin{tabular} & &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\ & &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\ Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\ & $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\ \ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\ & $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\ & $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\ & $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\ \ce{CClF} & $^1A^{\prime\prime}$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\ \ce{CF2} & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\ & $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\ Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\ &$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\ &$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\ &$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\ &$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\ &$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\ Formylfluoride & $^1A^{\prime\prime}$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\ & $^3A^{\prime\prime}$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\ \ce{HCCl} & $^1A^{\prime\prime}$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\ \ce{HCF} &$^1A^{\prime\prime}$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\ \ce{HCP} & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\ & $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\ & $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\ & $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\ \ce{HPO} & $^1A^{\prime\prime}$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\ \ce{HPS} & $^1A^{\prime\prime}$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\ \ce{HSiF} & $^1A^{\prime\prime}$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\ \ce{SiCl2} &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\ &$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\ Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\ &$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\ \end{tabular}