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https://github.com/LCPQ/QUESTDB_website.git
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298 lines
24 KiB
TeX
298 lines
24 KiB
TeX
\newcommand{\Td}{\%T_1}
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\newcommand{\TDDFT}{TD-DFT}
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\newcommand{\CASSCF}{CASSCF}
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\newcommand{\CASPT}{CASPT2}
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\newcommand{\ADC}[1]{ADC(#1)}
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\newcommand{\AD}{ADC(2)}
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\newcommand{\CCD}{CC2}
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\newcommand{\CCT}{CC3}
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\newcommand{\STEOM}{STEOM-CCSD}
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\newcommand{\AT}{ADC(3)}
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\newcommand{\CC}[1]{CC#1}
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\newcommand{\CCSD}{CCSD}
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\newcommand{\EOMCCSD}{EOM-CCSD}
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\newcommand{\CCSDT}{CCSDT}
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\newcommand{\CCSDTQ}{CCSDTQ}
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\newcommand{\CI}{CI}
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\newcommand{\sCI}{sCI}
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\newcommand{\exCI}{FCI}
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\newcommand{\FCI}{FCI}
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\newcommand{\Pop}{6-31+G(d)}
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\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
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\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
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\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
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\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
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\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
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\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
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\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\Ryd}{\mathrm{R}}
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\newcommand{\Val}{\mathrm{V}}
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\newcommand{\Fl}{\mathrm{F}}
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\newcommand{\ra}{\rightarrow}
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\begin{dfbOptions}
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\format{TBE}
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\initialState[Acrolein]{^1A^\prime}
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\initialState[Benzene]{^1A_{1g}}
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\initialState[Butadiene]{^1A_g}
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\initialState[Cyanoacetylene]{^1\Sigma^+}}
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\initialState[Cyanoformaldehyde]{^1A^\prime}
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\initialState[Cyanogen]{^1\Sigma_g^+}
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\initialState[Diacetylene]{^1A^\prime}
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\initialState[Glyoxal]{^1A_g}
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\initialState[Imidazole]{^1A^\prime}
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\initialState[Propynal]{^1A^\prime}
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\initialState[Pyrazine]{^1A_g}
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\initialState[Tetrazine]{^1A_g}
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\initialState[Thiopropynal]{^1A^\prime}
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\initialState[Triazine]{^1A_1^\prime}
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\end{dfbOptions}
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\begin{tabular}
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& & & & \multicolumn{2}{l}{TBE/{\AVTZ}} & \multicolumn{2}{l}{TBE/CBS} \\
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& State & $f$ & $\Td$ & Value & Protocol$^a$ & Corr. & Value \\
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Acetone &$^1A_2 (\Val; n \ra \pis)$ & & 91.1 & 4.47 & B & \AVQZ & 4.48 \\
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&$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.000 & 90.5 & 6.46 & B & \AVQZ & 6.51 \\
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&$^1A_2 (\mathrm{R}; n \ra 3p)$ & & 90.9 & 7.47 & B & \AVQZ & 7.44 \\
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&$^1A_1 (\mathrm{R}; n \ra 3p)$ &0.004 & 90.6 & 7.51 & B & \AVQZ & 7.55 \\
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&$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.029 & 91.2 & 7.62 & B & \AVQZ & 7.63 \\
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&$^3A_2 (\Val; n \ra \pis)$ & & 97.8 & 4.13 & D & \AVQZ & 4.15 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.7 & 6.25 & D & \AVQZ & 6.27 \\
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Acrolein &$^1A^{\prime\pime} (\Val; n \ra \pis)$ &0.000 & 87.6 & 3.78 & G & \AVQZ & 3.79 \\
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&$^1A^\prime (\Val; \pi \ra \pis)$ &0.344 & 91.2 & 6.69 & {\CCSDT}/\AVTZ & \AVQZ & 6.69 \\
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&$^1A^{\prime\prime} (\Val; n \ra \pis)$ &0.000 & 79.4 & \emph{6.72} & D &\emph{6.74} & \AVQZ \\
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&$^1A^\prime (\mathrm{R}; n \ra 3s)$ &0.109 & 89.4 & 7.08 & D & \AVQZ & 7.12 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 97.0 & 3.51 & H & \AVQZ & 3.50 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 98.6 & 3.94 & D & \AVQZ & 3.95 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 98.4 & 6.18 & D & \AVQZ & 6.19 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 92.7 & \emph{6.54} & E & \emph{6.55}& \AVQZ \\
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Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & & 86.3 & 5.06 & {\CCSDT}/\AVTZ & \AVQZ &5.06 \\
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&$^1B_{1u} (\Val; \pi \ra \pis)$ & & 92.9 & 6.45 & {\CCSDT}/\AVTZ &\AVQZ &6.44 \\
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&$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$ & & 92.8 & 6.52 & {\CCSDT}/\AVTZ &\AVQZ &6.54 \\
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&$^1A_{2u} (\mathrm{R}; \pi \ra 3p)$ &0.066 & 93.4 & 7.08 & {\CCSDT}/\AVTZ &\AVQZ &7.10 \\
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&$^1E_{2u} (\mathrm{R}; \pi \ra 3p)$ & & 92.8 & 7.15 & {\CCSDT}/\AVTZ &\AVQZ &7.16 \\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.6 & 4.16 & D &\AVQZ &4.17 \\
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&$^3E_{1u}(\Val; \pi \ra \pis)$ & & 97.1 & 4.85 & D &\AVQZ &4.86 \\
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&$^3B_{2u} (\Val; \pi \ra \pis)$ & & 98.1 & 5.81 & D & \AVQZ &5.81 \\
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Butadiene &$^1B_u (\Val; \pi \ra \pis)$ &0.664 & 93.3 & 6.22 & B & \AVQZ & 6.21 \\
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&$^1B_g (\mathrm{R}; \pi \ra 3s)$ & & 94.1 & 6.33 & B & \AVQZ & 6.35 \\
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&$^1A_g (\Val; \pi \ra \pis)$ & & 75.1 & 6.50 & F & \AVQZ & 6.50 \\
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&$^1A_u (\mathrm{R}; \pi \ra 3p)$ &0.001 & 94.1 & 6.64 & B & \AVQZ & 6.66 \\
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&$^1A_u (\mathrm{R}; \pi \ra 3p)$ &0.049 & 94.1 & 6.80 & B & \AVQZ & 6.82 \\
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&$^1B_u (\mathrm{R}; \pi \ra 3p)$ &0.055 & 93.8 & 7.68 & C & \AVQZ & 7.54 \\
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&$^3B_u (\Val; \pi \ra \pis)$ & & 98.4 & 3.36 & D & \AVQZ & 3.37 \\
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&$^3A_g (\Val; \pi \ra \pis)$ & & 98.7 & 5.20 & D & \AVQZ & 5.21 \\
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&$^3B_g (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 6.29 & D & \AVQZ & 6.31 \\
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Cyanoacetylene &$^1\Sigma^- (\Val; \pi \ra \pis)$ & & 94.3 & 5.80 & A & \AVPZ & 5.79\\
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&$^1\Delta (\Val; \pi \ra \pis)$ & & 94.0 & 6.07 & A & \AVPZ &6.05\\
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&$^3\Sigma^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.44 & {\CCSDT}/\AVTZ & \AVPZ &4.46 \\
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&$^3\Delta (\Val; \pi \ra \pis)$ & & 98.2 & 5.21 & {\CCSDT}/\AVTZ & \AVPZ & 5.21\\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 0.004 & 93.6 & 3.54 & A & \AVQZ & 3.54 \\
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Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 0.001 & 89.8 & 3.81 & {\CCSDT}/\AVTZ & \AVQZ & 3.82 \\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 0.000 & 91.9 & 6.46 & {\CCSDT}/\AVTZ & \AVQZ & 6.45 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 97.6 & 3.44 & D & \AVQZ & 3.45 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 98.4 & 5.01 & D & \AVQZ & 5.02 \\
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Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & & 94.1 & 6.39 & A & \AVPZ & 6.38\\
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& $^1\Delta_u (\Val; \pi \ra \pis)$ & & 93.4 & 6.66 & A & \AVPZ & 6.64\\
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& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.91 & B & \AVPZ & 4.93 \\
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& $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & & 93.4 & 5.05 & A & \AVPZ & 5.03 \\
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Cyclopentadiene &$^1B_2 (\Val; \pi \ra \pis)$ &0.084 & 93.8 & 5.56 & {\CCSDT}/\AVTZ & \AVQZ & 5.55 \\
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&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 94.0 & 5.78 & {\CCSDT}/\AVTZ & \AVQZ & 5.80 \\
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&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.037 & 94.2 & 6.41 & {\CCSDT}/\AVTZ & \AVQZ & 6.42 \\
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&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.8 & 6.46 & {\CCSDT}/\AVTZ & \AVQZ & 6.47 \\
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&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.046 & 94.2 & 6.56 &{\CCSDT}/\AVTZ & \AVQZ & 6.55\\
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&$^1A_1 (\Val; \pi \ra \pis)$ &0.001 & 78.9 & \emph{6.52} & {\CCSDT}/\AVTZ & \emph{6.52} & \AVQZ \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & & 98.4 & 3.31 & D & \AVQZ & 3.31 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.6 & 5.11 & D & \AVQZ & 5.12 \\
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&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 5.73 & D & \AVQZ & 5.75 \\
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&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.9 & 6.36 & D & \AVQZ & 6.38 \\
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Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ &0.000 & 87.7 & 4.26 & B & \AVPZ & 4.28 \\
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&$^1A_2 (\Val; n \ra \pis)$ & & 91.0 & 5.55 & B & \AVPZ &5.56 \\
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&$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.003 & 90.8 & 6.34 & B & \AVPZ & 6.40 \\
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&$^1B_2 (\Val; \pi \ra \pis$) &0.047 & 86.5 & 6.54 & B & \AVPZ & 6.56\\
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&$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.018 & 91.1 & 6.98 & B & \AVPZ & 7.01 \\
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&$^1A_1 (\mathrm{R}; n \ra 3p)$ &0.003 & 91.2 & 7.02 & B & \AVPZ &7.08 \\
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&$^1A_1 (\Val; \pi \ra \pis)$ &0.320 & 90.8 & 8.28 & B & \AVPZ &8.26 \\
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&$^3B_1 (\Val; n \ra \pis)$ & & 96.0 & 3.93 & {\CCSDT}/\AVTZ & \AVPZ & 3.96 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & & 97.9 & 4.88 & {\CCSDT}/\AVTZ & \AVPZ & 4.91 \\
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&$^3A_2 (\Val; n \ra \pis)$ & & 97.5 & 5.35 & {\CCSDT}/\AVTZ & \AVPZ & 5.37 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.1 & 6.79 & {\CCSDT}/\AVTZ & \AVPZ & 6.81\\
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Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & & 89.6 & 3.41 & B & \AVPZ & 3.41 \\
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&$^1B_1 (\Val; n \ra \pis)$ &0.000 & 84.8 & 3.45 & B & \AVPZ & 3.48 \\
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&$^1B_2 (\Val; \pi \ra \pis)$ &0.007 & 83.0 & 4.60 & B & \AVPZ & 4.62 \\
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&$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.048 & 91.8 & 5.34 & B & \AVPZ & 5.40 \\
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&$^1A_1 (\Val; \pi \ra \pis)$ &0.228 & 89.0 & 5.46 & B & \AVPZ & 5.46 \\
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&$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.084 & 91.3 & 5.92 & B & \AVPZ & 5.94 \\
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&$^3A_2 (\Val; n \ra \pis)$ & & 97.2 & 3.28 & D & \AVPZ & 3.28 \\
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&$^3B_1 (\Val; n \ra \pis)$ & & 94.5 & 3.32 & {\CCSDT}/\AVTZ & \AVPZ & 3.36 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & & 96.5 & 4.01 & D & \AVPZ & 4.04 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.2 & 4.01 & D & \AVPZ & 4.01 \\
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Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & & 94.4 & 5.33 & A & \AVPZ & 5.32 \\
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&$^1\Delta_u (\Val; \pi \ra \pis)$ & & 94.1 & 5.61 & A & \AVPZ & 5.60 \\
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&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.10 & C & \AVPZ & 4.13 \\
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&$^3\Delta_u (\Val; \pi \ra \pis)$ & & 98.2 & 4.78 & B & \AVPZ &4.78 \\
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Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 93.8 & 6.09 &{\CCSDT}/\AVTZ & \AVQZ &6.11 \\
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&$^1B_2 (\Val; \pi \ra \pis)$ &0.163 & 93.0 & 6.37 &{\CCSDT}/\AVTZ & \AVQZ &6.37 \\
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&$^1A_1 (\Val; \pi \ra \pis)$ &0.000 & 92.4 & 6.56 &{\CCSDT}/\AVTZ & \AVQZ &6.56 \\
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&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.038 & 93.9 & 6.64 &{\CCSDT}/\AVTZ & \AVQZ &6.66 \\
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&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.6 & 6.81 &{\CCSDT}/\AVTZ & \AVQZ &6.83 \\
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&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.008 & 93.5 & 7.24 & D & \AVQZ &7.14 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & & 98.4 & 4.20 & D & \AVQZ &4.20 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.1 & 5.46 & D & \AVQZ &5.47 \\
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&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 6.02 & D & \AVQZ &6.05 \\
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&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.9 & 6.59 & D & \AVQZ &6.61 \\
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Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 0.000 & 91.0 & 2.88 & B & \AVPZ & 2.88 \\
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&$^1B_g (\Val; n \ra \pis)$ & & 88.3 & 4.24 & B & \AVPZ & 4.25 \\
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&$^1A_g (\Val; n,n \ra \pis,\pis)$ & & 0.5 & 5.61 & F & \AVPZ & 5.60 \\
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&$^1B_g (\Val; n \ra \pis)$ & & 83.9 & 6.57 & B & \AVPZ & 6.58 \\
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&$^1B_u (\mathrm{R}; n \ra 3p)$ & 0.095 & 91.7 & 7.71 & B & \AVPZ & 7.78 \\
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&$^3A_u (\Val; n \ra \pis)$ & & 97.6 & 2.49 & {\CCSDT}/\AVTZ & \AVPZ & 2.50 \\
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&$^3B_g (\Val; n \ra \pis)$ & & 97.4 & 3.89 & {\CCSDT}/\AVTZ & \AVPZ & 3.91 \\
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&$^3B_u (\Val; \pi \ra \pis)$ & & 98.5 & 5.15 & {\CCSDT}/\AVTZ & \AVPZ & 5.17 \\
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&$^3A_g (\Val; \pi \ra \pis)$ & & 98.8 & 6.30 & {\CCSDT}/\AVTZ & \AVPZ & 6.31 \\
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Imidazole &$^1A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 0.001 & 93.0 & 5.71 & D & \AVQZ & 5.73 \\
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&$^1A^\prime (\Val; \pi \ra \pis)$ & 0.124 & 89.6 & 6.41 & D & \AVQZ & 6.41 \\
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&$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 0.028 & 93.6 & 6.50 & D & \AVQZ & 6.53 \\
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&$^1A^\prime (\mathrm{R}; \pi \ra 3p)$ & 0.035 & 88.9 & \emph{6.83} & D &\emph{6.82} & \AVQZ \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 98.3 & 4.73 & E & \AVQZ & 4.74 \\
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&$^3A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & & 97.6 & 5.66 & D & \AVQZ & 5.69 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 97.9 & 5.74 & E & \AVQZ & 5.75 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 97.3 & 6.31 & D & \AVQZ & 6.31 \\
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Isobutene &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 0.006 & 94.1 & 6.46 & {\CCSDT}/\AVTZ & \AVQZ & 6.48 \\
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&$^1A_1 (\mathrm{R}; \pi \ra 3p)$ & 0.228 & 94.2 & 7.01 & {\CCSDT}/\AVTZ & \AVQZ & 7.00 \\
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&$^3A_1 (\Val; (\pi \ra \pis)$ & & 98.9 & 4.53 & D & \AVQZ & 4.54 \\
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Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 0.011 & 85.4 & 4.28 & B & \AVPZ & 4.29 \\
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&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 0.005 & 93.6 & 5.44 & B & \AVPZ & 5.47 \\
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&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.3 & 5.96 & B & \AVPZ & 5.98 \\
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&$^1A_1(\Val; \pi \ra \pis)$ & 0.224 & 92.8 & \emph{6.12} & B & \emph{6.03} & \AVPZ \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & & 97.2 & 3.49 & {\CCSDT}/\AVTZ & \AVPZ & 3.50 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.6 & 4.74 & D & \AVPZ & 4.75 \\
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Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 0.000 & 89.0 & 3.80 & {\CCSDT}/\AVTZ & \AVQZ & 3.81 \\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 0.000 & 92.9 & 5.54 & {\CCSDT}/\AVTZ & \AVQZ & 5.53 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 97.4 & 3.47 & D & \AVQZ & 3.48 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & & 98.3 & 4.47 & D & \AVQZ & 4.48 \\
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Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ &0.006 & 90.1 & 4.15 & {\CCSDT}/\AVTZ & \AVQZ & 4.15 \\
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&$^1A_u (\Val; n \ra \pis)$ & & 88.6 & 4.98 & {\CCSDT}/\AVTZ & \AVQZ & 4.99 \\
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&$^1B_{2u} (\Val; \pi \ra \pis)$ &0.078 & 86.9 & 5.02 & {\CCSDT}/\AVTZ & \AVQZ & 5.01 \\
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&$^1B_{2g} (\Val; n \ra \pis)$ & & 85.6 & 5.71 & {\CCSDT}/\AVTZ & \AVQZ & 5.71 \\
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&$^1A_g (\mathrm{R}; n \ra 3s)$ & & 91.1 & 6.65 & {\CCSDT}/\AVTZ & \AVQZ & 6.69 \\
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&$^1B_{1g} (\Val; n \ra \pis)$ & & 84.2 & 6.74 & {\CCSDT}/\AVTZ & \AVQZ & 6.74 \\
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&$^1B_{1u} (\Val; \pi \ra \pis)$ &0.063 & 92.8 & 6.88 & {\CCSDT}/\AVTZ & \AVQZ & 6.87 \\
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&$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & & 93.8 & 7.21 & {\CCSDT}/\AVTZ & \AVQZ & 7.24 \\
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&$^1B_{2u} (\mathrm{R}; n \ra 3p)$ &0.037 & 90.8 & 7.24 & D & \AVQZ &7.28 \\
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&$^1B_{1u} (\mathrm{R}; n \ra 3p)$ &0.128 & 91.4 & 7.44 & D & \AVQZ &7.47 \\
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&$^1B_{1u} (\Val; \pi \ra \pis)$ &0.285 & 90.5 & \emph{7.98}& D & \emph{7.97} &\AVQZ \\
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&$^3B_{3u} (\Val; n \ra \pis)$ & & 97.3 & 3.59 & D & \AVQZ & 3.59 \\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.5 & 4.35 & D & \AVQZ & 4.36 \\
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&$^3B_{2u} (\Val; (\pi \ra \pis)$ & & 97.6 & 4.39 & D & \AVQZ & 4.39 \\
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&$^3A_u (\Val; n \ra \pis)$ & & 96.1 & 4.93 & D & \AVQZ & 4.94 \\
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&$^3B_{2g} (\Val; n \ra \pis)$ & & 97.0 & 5.08 & D & \AVQZ & 5.09 \\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & & 97.0 & 5.28 & D & \AVQZ & 5.28 \\
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Pyridazine &$^1B_1 (\Val; n \ra \pis)$ &0.005 & 89.0 & 3.83 & D & \AVQZ & 3.83 \\
|
|
&$^1A_2 (\Val; n \ra \pis)$ & & 86.9 & 4.37 & D &\AVQZ & 4.38 \\
|
|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.016 & 85.8 & 5.26 & D & \AVQZ & 5.26 \\
|
|
&$^1A_2 (\Val; n \ra \pis)$ & & 86.2 & 5.72 & D &\AVQZ & 5.72 \\
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|
&$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.001 & 88.5 & 6.17 & D &\AVQZ & 6.21 \\
|
|
&$^1B_1 (\Val; n \ra \pis)$ &0.004 & 87.0 & 6.37 & D &\AVQZ & 6.37 \\
|
|
&$^1B_2 (\Val; \pi \ra \pis)$ &0.010 & 90.6 & 6.75 & D &\AVQZ &6.74 \\
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|
&$^3B_1 (\Val; n \ra \pis)$ & & 97.1 & 3.19 & D & \AVQZ & 3.20 \\
|
|
&$^3A_2 (\Val; n \ra \pis)$ & & 96.2 & 4.11 & D & \AVQZ & 4.12 \\
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|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 98.5 & \emph{4.34} & D & \AVQZ & 4.35 \\
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|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 97.3 & 4.82 & D & \AVQZ & 4.81 \\
|
|
Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 0.004 & 88.4 & 4.95 & D & \AVQZ & 4.95 \\
|
|
&$^1B_2 (\Val; \pi \ra \pis)$ & 0.028 & 86.5 & 5.14 & D & \AVQZ & 5.14 \\
|
|
&$^1A_2 (\Val; n \ra \pis)$ & & 87.9 & 5.40 & D & \AVQZ & 5.41 \\
|
|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.010 & 92.1 & 6.62 & D & \AVQZ & 6.61 \\
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|
&$^1A_1 (\mathrm{R}; n \ra 3s)$ &0.011 & 89.7 & 6.76 & D & \AVQZ & 6.80 \\
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|
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 93.2 & 6.82 & D & \AVQZ &6.84 \\
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|
&$^1B_2 (\Val; \pi \ra \pis)$ & 0.319 & 90.0 & \emph{7.40}& D & \emph{7.42} &\AVQZ \\
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|
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 0.045 & 93.6 & 7.38 & D & \AVQZ &7.40 \\
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|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.291 & 90.5 & 7.39 & D & \AVQZ & 7.40 \\
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|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.5 & 4.30 & D &\AVQZ & 4.31 \\
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|
&$^3B_1 (\Val; n \ra \pis)$ & & 97.0 & 4.46 & D &\AVQZ & 4.47 \\
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|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 97.3 & 4.79 & D &\AVQZ & 4.79 \\
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|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 97.1 & 5.04 & E &\AVQZ & 5.04 \\
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|
&$^3A_2 (\Val; n \ra \pis)$ & & 95.8 & 5.36 & D &\AVQZ &5.38 \\
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|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 97.7 & 6.24 & D &\AVQZ & 6.24 \\
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|
Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 0.005 & 88.6 & 4.44 & D &\AVQZ &4.45\\
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|
&$^1A_2 (\Val; n \ra \pis)$ & & 88.5 & 4.85 & D &\AVQZ &4.86\\
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|
&$^1B_2 (\Val; \pi \ra \pis)$ &0.028 & 86.3 & 5.38 & D &\AVQZ &5.37 \\
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|
&$^1A_2 (\Val; n \ra \pis)$ & & 86.7 & 5.92 & D &\AVQZ &5.92 \\
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|
&$^1B_1 (\Val; n \ra \pis)$ &0.005 & 86.7 & 6.26 & D &\AVQZ &6.27 \\
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|
&$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.005 & 90.3 & 6.70 & D &\AVQZ & 6.74 \\
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|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.036 & 91.5 & 6.88 & D &\AVQZ & 6.87 \\
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|
&$^3B_1 (\Val; n \ra \pis)$ & & 96.8 & 4.09 & D &\AVQZ & 4.10 \\
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|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.3 & \emph{4.51} & D &\emph{4.52} & \AVQZ \\
|
|
&$^3A_2 (\Val; n \ra \pis)$ & & 96.5 & 4.66 & D &\AVQZ & 4.67 \\
|
|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 97.4 & 4.96 & D &\AVQZ & 4.96 \\
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|
Pyrrole &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 92.9 & 5.24 & {\CCSDT}/\AVTZ & \AVQZ & 5.27 \\
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|
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.015 & 92.4 & 6.00 & {\CCSDT}/\AVTZ & \AVQZ & 6.03 \\
|
|
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.0 & 6.00 & D & \AVQZ & 6.02 \\
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|
&$^1B_2 (\Val; (\pi \ra \pis)$ &0.164 & 92.5 & 6.26 & {\CCSDT}/\AVTZ & \AVQZ & 6.23 \\
|
|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.001 & 86.3 & 6.30 & {\CCSDT}/\AVTZ & \AVQZ & 6.29 \\
|
|
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.003 & 92.6 & 6.83 & D & \AVQZ & 6.74 \\
|
|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 98.3 & 4.51 & D & \AVQZ & 4.51 \\
|
|
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.6 & 5.21 & D & \AVQZ & 5.24 \\
|
|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 97.8 & 5.45 & D & \AVQZ & 5.46 \\
|
|
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.4 & 5.91 & D & \AVQZ & 5.94 \\
|
|
Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 0.006 & 89.8 & 2.47 & {\CCSDT}/\AVTZ & \AVQZ & 2.46 \\
|
|
&$^1A_u (\Val; n \ra \pis)$ & & 87.9 & 3.69 & {\CCSDT}/\AVTZ & \AVQZ & 3.70 \\
|
|
&$^1A_g (\Val; n,n \ra \pis, \pis)$ & & 0.7 & \emph{4.61} & {\NEV}/\AVTZ & \emph{4.59} & \AVQZ\\
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|
&$^1B_{1g} (\Val; n \ra \pis)$ & & 83.1 & 4.93 & {\CCSDT}/\AVTZ & \AVQZ & 4.92 \\
|
|
&$^1B_{2u} (\Val; \pi \ra \pis)$ & 0.055 & 85.4 & 5.21 & {\CCSDT}/\AVTZ & \AVQZ & 5.20 \\
|
|
&$^1B_{2g} (\Val; n \ra \pis)$ & & 81.7 & 5.45 & {\CCSDT}/\AVTZ & \AVQZ & 5.45 \\
|
|
&$^1A_u (\Val; n \ra \pis)$ & & 87.7 & 5.53 & {\CCSDT}/\AVTZ & \AVQZ & 5.53 \\
|
|
&$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & & 0.7 & \emph{6.15} & {\NEV}/\AVTZ & \emph{6.13} & \AVQZ\\
|
|
&$^1B_{2g} (\Val; n \ra \pis)$ & & 80.2 & 6.12 & D & \AVQZ & 6.12 \\
|
|
&$^1B_{1g} (\Val; n \ra \pis)$ & & 85.1 & 6.91 & D & \AVQZ & 6.91 \\
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|
&$^3B_{3u} (\Val; n \ra \pis)$ & & 97.1 & 1.85 & D & \AVQZ & 1.86 \\
|
|
&$^3A_u (\Val; n \ra \pis)$ & & 96.3 & 3.45 & D & \AVQZ & 3.46 \\
|
|
&$^3B_{1g} (\Val; n \ra \pis)$ & & 97.0 & 4.20 & D & \AVQZ & 4.21 \\
|
|
&$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.5 & \emph{4.49} & D & \emph{4.49} & \AVQZ \\
|
|
&$^3B_{2u} (\Val; \pi \ra \pis)$ & & 97.5 & 4.52 & D & \AVQZ & 4.52 \\
|
|
&$^3B_{2g} (\Val; n \ra \pis)$ & & 96.4 & 5.04 & D & \AVQZ & 5.04 \\
|
|
&$^3A_u (\Val; n \ra \pis)$ & & 96.6 & 5.11 & D & \AVQZ & 5.11 \\
|
|
&$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & & 5.7 & \emph{5.51} &{\NEV}/\AVTZ & \emph{5.50} & \AVQZ\\
|
|
&$^3B_{1u} (\Val; \pi \ra \pis)$ & & 96.6 & 5.42 & D & \AVQZ & 5.43 \\
|
|
Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & & 88.9 & 2.53 & B & \AVQZ & 2.54 \\
|
|
&$^1B_2 (\mathrm{R}; n \ra 4s)$ & 0.052 & 91.3 & 5.56 & B & \AVQZ & 5.61 \\
|
|
&$^1A_1 (\Val; \pi \ra \pis)$ & 0.242 & 90.6 & 5.88 & B & \AVQZ & 5.86 \\
|
|
&$^1B_2 (\mathrm{R}; n \ra 4p)$ & 0.028 & 92.4 & 6.51 & C & \AVQZ & 6.52 \\
|
|
&$^1A_1 (\mathrm{R}; n \ra 4p)$ & 0.023 & 91.6 & 6.61 &B & \AVQZ & 6.64 \\
|
|
&$^3A_2 (\Val; n \ra \pis)$ & & 97.4 & 2.33 & D & \AVQZ & 2.34 \\
|
|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.7 & 3.45 & D & \AVQZ & 3.46 \\
|
|
Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ &0.070 & 87.6 & 5.64 & {\CCSDT}/\AVTZ & \AVQZ & 5.63 \\
|
|
&$^1B_2 (\Val; \pi \ra \pis)$ &0.079 & 91.5 & 5.98 & {\CCSDT}/\AVTZ & \AVQZ & 5.96 \\
|
|
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 92.6 & 6.14 & {\CCSDT}/\AVTZ & \AVQZ & 6.16 \\
|
|
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.010 & 90.1 & 6.14 & {\CCSDT}/\AVTZ & \AVQZ & 6.11 \\
|
|
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 91.8 & 6.21 & {\CCSDT}/\AVTZ & \AVQZ & 6.18 \\
|
|
&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ &0.000 & 92.8 & 6.49 & {\CCSDT}/\AVTZ & \AVQZ & 6.52 \\
|
|
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.082 & 92.4 & 7.29 & {\CCSDT}/\AVTZ & \AVQZ & 7.18 \\
|
|
&$^1A_1 (\Val; \pi \ra \pis)$ &0.314 & 86.5 & \emph{7.31}& E & \emph{7.29} & \AVQZ \\
|
|
&$^3B_2 (\Val; \pi \ra \pis)$ & & 98.2 & 3.92 & D & \AVQZ & 3.91 \\
|
|
&$^3A_1 (\Val; \pi \ra \pis)$ & & 97.7 & 4.76 & D & \AVQZ & 4.76 \\
|
|
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 96.6 & 5.93 & D & \AVQZ & 5.90 \\
|
|
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.5 & 6.08 & D & \AVQZ & 5.98 \\
|
|
Thiopropynal &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 0.000 & 87.5 & 2.03 & {\CCSDT}/\AVTZ & \AVQZ & 2.04 \\
|
|
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & & 97.2 & 1.80 & D & \AVQZ & 1.81 \\
|
|
Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & & 88.3 & 4.72 & {\CCSDT}/\AVTZ & \AVQZ & 4.72 \\
|
|
&$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ &0.014 & 88.3 & 4.75 & {\CCSDT}/\AVTZ & \AVQZ & 4.74 \\
|
|
&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & & 88.3 & 4.78 & {\CCSDT}/\AVTZ & \AVQZ & 4.78 \\
|
|
&$^1A_2^\prime (\Val; \pi \ra \pis)$ & & 85.7 & 5.75 & {\CCSDT}/\AVTZ &\AVQZ &5.75\\
|
|
&$^1A_1^\prime (\Val; \pi \ra \pis)$ & & 90.4 & 7.24 & {\CCSDT}/\AVTZ & \AVQZ & 7.23 \\
|
|
&$^1E^\prime (\mathrm{R}; n \ra 3s)$ &0.016 & 90.9 & 7.32 & {\CCSDT}/\AVTZ & \AVQZ & 7.36 \\
|
|
&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & & 82.6 & 7.78 & {\CCSDT}/\AVTZ & \AVQZ & 7.76 \\
|
|
&$^1E^\prime (\Val; \pi \ra \pis)$ &0.451 & 90.0 & 7.94 & {\CCSDT}/\AVTZ & \AVQZ & 7.93 \\
|
|
&$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & & 96.7 & 4.33 & D & \AVQZ & 4.34 \\
|
|
&$^3E^{\prime\prime} (\Val; n \ra \pis)$ & & 96.6 & 4.51 & D & \AVQZ & 4.51 \\
|
|
&$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & & 96.2 & 4.73 & D & \AVQZ & 4.74 \\
|
|
&$^3A_1^\prime (\Val; \pi \ra \pis)$ & & 98.2 & 4.85 & D & \AVQZ & 4.86 \\
|
|
&$^3E^\prime (\Val; \pi \ra \pis)$ & & 96.9 & 5.59 & E & \AVQZ & 5.59 \\
|
|
&$^3A_2^\prime (\Val; (\pi \ra \pis)$ & & 97.6 & 6.62 & D & \AVQZ & 6.61 \\
|
|
\end{tabular} |