2020-06-26 18:34:34 +02:00
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\newcommand{\mc}{\multicolumn}
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\newcommand{\mr}{\multirow}
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% methods
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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{\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}{exCI}
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\newcommand{\FCI}{FCI}
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% basis
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\newcommand{\AVDZ}{aug-cc-pVDZ}
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\newcommand{\AVTZ}{aug-cc-pVTZ}
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\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
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\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
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\newcommand{\AVPZ}{aug-cc-pV5Z}
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\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
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\newcommand{\Ryd}{\mathrm{R}}
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\newcommand{\Val}{\mathrm{V}}
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\newcommand{\ra}{\rightarrow}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\si}{\sigma}
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\newcommand{\sis}{\sigma^\star}
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\begin{dfbOptions}
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\format{column}
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\suffix{addon}
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\initialState[Acetaldehyde]{^1A^\prime}
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\initialState[Acetylene]{^1\Sigma_g}
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\initialState[Acrolein]{^1A^\prime}
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\initialState[Carbon monoxyde]{^1\Sigma^+}
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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]{^1\Sigma_g}
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\initialState[Dinitrogen]{^1\Sigma_g}
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\initialState[Ethylene]{^1A_{1g}}
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\initialState[Formamide]{^1A^\prime}
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\initialState[Glyoxal]{^1A_g}
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\initialState[Hydrogen chloride]{^1\Sigma^+}
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\initialState[Imidazole]{^1A^\prime}
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\initialState[Methanimine]{^1A^\prime}
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\initialState[Nitrosomethane]{^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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2020-08-25 18:01:47 +02:00
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\initialState[Triazine]{^1A_1^\prime}
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2020-06-26 18:34:34 +02:00
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\end{dfbOptions}
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\begin{tabular}{p{3.5cm}p{3.3cm}c|cccc}
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& & \multicolumn{5}{c}{\AVTZ} \\
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Compound & State & TBE(FC) & CC2 & CC3 &ADC(2)& ADC(3) \\
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Acetaldehyde &$^1A^{\prime\prime} (\Val;n \ra \pis)$ &4.31 &4.41 &4.31 &4.24 &4.29 \\
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&$^3A^{\prime\prime} (\Val;n \ra \pis)$ &3.97 &3.98 &3.95 &3.83 &3.89 \\
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Acetone &$^1A_2 (\Val; n \ra \pis)$ & 4.47 &4.55 &4.48 &4.37 &4.50\\
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&$^1B_2 (\Ryd; n \ra 3s)$ & 6.46 &5.91 &6.43 &5.87 &6.91\\
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&$^1A_2 (\Ryd; n \ra 3p)$ & 7.47 &6.84 &7.45 &6.81 &7.90\\
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&$^1A_1 (\Ryd; n \ra 3p)$ & 7.51 &6.89 &7.48 &6.85 &7.92\\
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&$^1B_2 (\Ryd; n \ra 3p)$ & 7.62 &7.02 &7.59 &6.99 &8.01\\
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&$^3A_2 (\Val; n \ra \pis)$ & 4.13 &4.16 &4.15 &4.00 &4.12\\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 6.25 &6.50 &6.28 &6.37 &6.01\\
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Acetylene &$^1\Sigma_u^- (\Val;\pi \ra \pis)$ &7.10 &7.26 &7.09 &7.24 &6.72 \\
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&$^1\Delta_u (\Val;\pi \ra \pis)$ &7.44 &7.59 &7.42 &7.56 &7.06 \\
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&$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ &5.53 &5.76 &5.50 &5.75 &5.24 \\
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&$^3\Delta_u (\Val;\pi \ra \pis)$ &6.40 &6.60 &6.40 &6.57 &6.06 \\
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&$^3\Sigma_u^- (\Val;\pi \ra \pis)$ &7.08 &7.29 &7.07 &7.27 &6.72 \\
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2020-08-05 19:04:03 +02:00
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&$^1A_u [\mathrm{F}] (\Val;\pi \ra \pis)$ &3.64 &3.94 &3.64 &3.78 &2.85 \\
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&$^1A_2 [\mathrm{F}] (\Val;\pi \ra \pis)$ &3.85 &4.11 &3.84 &3.99 &3.08 \\
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2020-06-26 18:34:34 +02:00
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Acrolein &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.85 &3.74 &3.68 &3.76\\
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&$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.80 &6.65 &6.74 &6.51\\
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&$^1A^\prime (\Ryd; n \ra 3s)$ & 7.08 &6.40 &7.07 &6.35 &7.57\\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.51 &3.49 &3.46 &3.33 &3.45\\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 3.94 &4.06 &3.94 &4.05 &3.66\\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 6.18 &6.37 &6.19 &6.31 &5.86\\
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Ammonia &$^1A_2 (\Ryd;n \ra 3s)$ &6.59 &6.39 &6.57 &6.40 &6.63 \\
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&$^1E (\Ryd;n \ra 3p)$ &8.16 &7.85 &8.15 &7.87 &8.21 \\
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&$^1A_1 (\Ryd;n \ra 3p)$ &9.33 &9.05 &9.32 &9.05 &9.38 \\
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&$^1A_2 (\Ryd;n \ra 4s)$ &9.96 &9.65 &9.95 &9.67 &10.00 \\
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&$^3A_2 (\Ryd;n \ra 3s)$ &6.31 &6.14 &6.29 &6.16 &6.31 \\
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Carbon monoxyde &$^1\Pi (\Val;n \ra \pis)$ & 8.49 &8.64 &8.49 &8.69 &8.24 \\
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&$^1\Sigma^- (\Val;\pi \ra \pis)$ & 9.92 &10.30 &9.99 &10.03 &9.73 \\
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&$^1\Delta (\Val;\pi \ra \pis)$ &10.06 &10.60 &10.12 &10.30 &9.82 \\
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&$^1\Sigma^+ (\Ryd)$ &10.95 &11.11 &10.94 &11.32 &10.79 \\
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&$^1\Sigma^+ (\Ryd)$ &11.52 &11.63 &11.49 &11.83 &11.33 \\
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&$^1\Pi (\Ryd)$ &11.72 &11.83 &11.69 &12.03 &11.56 \\
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&$^3\Pi (\Val;n \ra \pis)$ & 6.28 &6.42 &6.30 &6.45 &5.97 \\
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&$^3\Sigma^+ (\Val;\pi \ra \pis)$ & 8.45 &8.72 &8.45 &8.54 &8.21 \\
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&$^3\Delta (\Val;\pi \ra \pis)$ & 9.27 &9.56 &9.30 &9.33 &9.03 \\
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&$^3\Sigma^- (\Val;\pi \ra \pis)$ & 9.80 &10.27 &9.82 &10.01 &9.53 \\
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&$^3\Sigma^+ (\Ryd)$ & 10.47 &10.60 &10.45 &10.83 &10.29 \\
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Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.06 &5.26 &5.09 &5.27 &5.01\\
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&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.45 &6.48 &6.44 &6.45 &6.24\\
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&$^1E_{1g} (\Ryd; \pi \ra 3s)$ & 6.52 &6.47 &6.52 &6.52 &6.38\\
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&$^1A_{2u} (\Ryd; \pi \ra 3p)$ & 7.08 &7.00 &7.08 &7.06 &6.92\\
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&$^1E_{2u} (\Ryd; \pi \ra 3p)$ & 7.15 &7.06 &7.15 &7.12 &7.00\\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.16 &4.37 &4.18 &4.37 &3.94\\
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&$^3E_{1u}(\Val; \pi \ra \pis)$ & 4.85 &5.08 &4.86 &5.07 &4.60\\
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&$^3B_{2u} (\Val; \pi \ra \pis)$ & 5.81 &5.89 &5.81 &5.87 &5.51\\
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Butadiene &$^1B_u (\Val; \pi \ra \pis)$ & 6.22 &6.16 &6.22 &6.12 &6.02\\
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&$^1B_g (\Ryd; \pi \ra 3s)$ & 6.33 &6.26 &6.33 &6.31 &6.12\\
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&$^1A_g (\Val; \pi \ra \pis)$ & 6.50 &7.09 &6.67 &7.14 &5.86\\
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&$^1A_u (\Ryd; \pi \ra 3p)$ & 6.64 &6.57 &6.64 &6.63 &6.44\\
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&$^1A_u (\Ryd; \pi \ra 3p)$ & 6.80 &6.70 &6.80 &6.76 &6.59\\
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&$^1B_u (\Ryd; \pi \ra 3p)$ & 7.68 &7.63 &7.68 &7.48 &7.46\\
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&$^3B_u (\Val; \pi \ra \pis)$ & 3.36 &3.45 &3.36 &3.46 &3.09\\
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&$^3A_g (\Val; \pi \ra \pis)$ & 5.20 &5.30 &5.20 &5.27 &4.94\\
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&$^3B_g (\Ryd; \pi \ra 3s)$ & 6.29 &6.21 &6.28 &6.27 &6.06\\
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Cyanoacetylene&$^1\Sigma^- (\Val; \pi \ra \pis)$ & 5.80 &6.03 &5.80 &5.99 &5.37\\
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&$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.30 &6.08 &6.25 &5.64\\
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&$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.80 &4.45 &4.77 &4.11\\
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&$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.50 &5.22 &5.46 &4.80\\
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2020-08-05 19:04:03 +02:00
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.79 &3.54 &3.73 &2.78\\
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2020-06-26 18:34:34 +02:00
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Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.97 &3.83 &3.83 &3.77\\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &6.74 &6.42 &6.73 &6.07\\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.51 &3.46 &3.37 &3.38\\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 5.01 &5.34 &5.01 &5.27 &4.63\\
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Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 6.39 &6.72 &6.39 &6.67 &5.88\\
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& $^1\Delta_u (\Val; \pi \ra \pis)$ & 6.66 &7.02 &6.66 &6.95 &6.16\\
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& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.91 &5.35 &4.90 &5.31 &4.49\\
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& $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & 5.05 &5.48 &5.06 &5.39 &4.32\\
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Cyclopentadiene&$^1B_2 (\Val; \pi \ra \pis)$ & 5.56 &5.52 &5.54 &5.49 &5.35\\
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&$^1A_2 (\Ryd; \pi \ra 3s)$ & 5.78 &5.66 &5.77 &5.71 &5.63\\
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&$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.41 &6.26 &6.40 &6.31 &6.25\\
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&$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.46 &6.30 &6.45 &6.35 &6.30\\
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&$^1B_2 (\Ryd; \pi \ra 3p)$ & 6.56 &6.42 &6.56 &6.48 &6.41\\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 3.31 &3.42 &3.32 &3.42 &3.05\\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 5.11 &5.36 &5.12 &5.23 &4.86\\
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&$^3A_2 (\Ryd; \pi \ra 3s)$ & 5.73 &5.62 &5.73 &5.67 &5.57\\
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&$^3B_1 (\Ryd; \pi \ra 3p)$ & 6.36 &6.22 &6.36 &6.27 &6.20\\
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Cyclopropene &$^1B_1 (\Val;\sigma \ra \pis)$ &6.68 &6.73 &6.68 &6.75 &6.56 \\
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&$^1B_2 (\Val;\pi \ra \pis)$ &6.79 &6.78 &6.73 &6.86 &6.56 \\
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&$^3B_2 (\Val;\pi \ra \pis)$ &4.38 &4.46 &4.34 &4.45 &4.09 \\
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&$^3B_1 (\Val;\sigma \ra \pis)$ &6.45 &6.44 &6.40 &6.45 &6.26 \\
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Cyclopropenone&$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.01 &4.21 &3.88 &4.66\\
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&$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.57 &5.47 &5.61\\
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&$^1B_2 (\Ryd; n \ra 3s)$ & 6.34 &5.84 &6.32 &5.79 &6.64\\
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2020-08-06 18:45:26 +02:00
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&$^1B_2 (\Val; \pi \ra \pis)$ & 6.54 &6.46 &6.54 &6.33 &6.83\\
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2020-06-26 18:34:34 +02:00
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&$^1B_2 (\Ryd; n \ra 3p)$ & 6.98 &6.56 &6.96 &6.43 &7.33\\
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&$^1A_1 (\Ryd; n \ra 3p)$ & 7.02 &6.47 &7.00 &6.41 &7.36\\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.28 &8.28 &8.10 &8.17\\
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&$^3B_1 (\Val; n \ra \pis)$ & 3.93 &3.73 &3.91 &3.62 &4.28\\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 4.88 &4.99 &4.89 &4.90 &4.80\\
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&$^3A_2 (\Val; n \ra \pis)$ & 5.35 &5.45 &5.37 &5.28 &5.36\\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 6.79 &6.42 &6.83 &6.84 &6.63\\
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Cyclopropenethione&$^1A_2 (\Val; n \ra \pis)$ & 3.41 &3.53 &3.43 &3.38 &3.46\\
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&$^1B_1 (\Val; n \ra \pis)$ & 3.45 &3.50 &3.43 &3.37 &3.82\\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 4.60 &4.91 &4.64 &4.72 &4.72\\
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&$^1B_2 (\Ryd; n \ra 3s)$ & 5.34 &5.22 &5.34 &5.17 &5.41\\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.59 &5.49 &5.36 &5.36\\
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&$^1B_2 (\Ryd; n \ra 3p)$ & 5.92 &5.82 &5.93 &5.77 &6.02\\
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&$^3A_2 (\Val; n \ra \pis)$ & 3.28 &3.37 &3.30 &3.23 &3.30\\
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&$^3B_1 (\Val; n \ra \pis)$ & 3.32 &3.38 &3.31 &3.26 &3.65\\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 4.01 &4.24 &4.02 &4.12 &3.96\\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 4.01 &4.16 &4.03 &4.04 &3.83\\
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Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 5.33 &5.51 &5.34 &5.49 &4.95 \\
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&$^1\Delta_u (\Val; \pi \ra \pis)$ & 5.61 &5.76 &5.61 &5.72 &5.22 \\
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&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.10 &4.39 &4.08 &4.37 &3.79 \\
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&$^3\Delta_u (\Val; \pi \ra \pis)$ & 4.78 &5.03 &4.80 &5.01 &4.43 \\
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Diazomethane &$^1A_2 (\Val;\pi \ra \pis)$ &3.14 &3.37 &3.07 &3.34 &2.74 \\
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&$^1B_1 (\Ryd;\pi \ra 3s)$ &5.54 &5.53 &5.45 &5.63 &5.23 \\
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&$^1A_1 (\Val;\pi \ra \pis)$ &5.90 &6.00 &5.84 &5.97 &5.48 \\
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&$^3A_2 (\Val;\pi \ra \pis)$ &2.79 &3.08 &2.83 &3.01 &2.44 \\
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&$^3A_1 (\Val;\pi \ra \pis)$ &4.05 &4.25 &4.03 &4.20 &3.64 \\
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&$^3B_1 (\Ryd;\pi \ra 3s)$ &5.35 &5.40 &5.31 &5.50 &5.08 \\
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&$^3A_1 (\Ryd;\pi \ra 3p)$ &6.82 &7.04 &6.80 &7.09 &6.36 \\
|
2020-08-05 19:04:03 +02:00
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;\pi \ra \pis)$ &0.71 &0.90 &0.68 &0.81 &0.24 \\
|
2020-06-26 18:34:34 +02:00
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Dinitrogen &$^1\Pi_g (\Val;n \ra \pis)$ &9.34 &9.44 &9.34 &9.48 &9.16 \\
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&$^1\Sigma_u^- (\Val;\pi \ra \pis)$ &9.88 &10.32 &9.88 &10.26 &9.33 \\
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&$^1\Delta_u (\Val;\pi \ra \pis)$ &10.29 &10.86 &10.29 &10.79 &9.74 \\
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&$^1\Sigma_g^+ (\Ryd)$ &12.98 &12.83 &13.01 &12.99 &13.01 \\
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&$^1\Pi_u (\Ryd)$ &13.03 &13.15 &13.22 &13.32 &12.98 \\
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&$^1\Sigma_u^+ (\Ryd)$ &13.09 &12.89 &13.12 &13.07 &13.09 \\
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&$^1\Pi_u (\Ryd)$ &13.46 &13.96 &13.49 &14.00 &13.40 \\
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&$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ &7.70 &8.19 &7.68 &8.15 &7.25 \\
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&$^3\Pi_g (\Val;n \ra \pis)$ &8.01 &8.19 &8.04 &8.20 &7.77 \\
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&$^3\Delta_u (\Val;\pi \ra \pis)$ &8.87 &9.30 &8.87 &9.25 &8.36 \\
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&$^3\Sigma_u^- (\Val;\pi \ra \pis)$ &9.66 &10.29 &9.68 &10.23 &9.14 \\
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Ethylene &$^1B_{3u} (\Ryd;\pi \ra 3s)$ &7.39 &7.29 &7.35 &7.34 &7.17 \\
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&$^1B_{1u} (\Val;\pi \ra \pis)$ &7.93 &7.92 &7.91 &7.91 &7.69 \\
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&$^1B_{1g} (\Ryd;\pi \ra 3p)$ &8.08 &7.95 &8.03 &7.99 &7.84 \\
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&$^3B_{1u} (\Val;\pi \ra \pis)$ &4.54 &4.59 &4.53 &4.59 &4.28 \\
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&$^3B_{3u} (\Ryd;\pi \ra 3s)$ &7.23 &7.19 &7.24 &7.23 &7.05 \\
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&$^3B_{1g} (\Ryd;\pi \ra 3p)$ &7.98 &7.91 &7.98 &7.95 &7.80 \\
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Formaldehyde &$^1A_2 (\Val; n \ra \pis)$ &3.98 &4.07 &3.97 &3.92 &3.90 \\
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&$^1B_2 (\Ryd;n \ra 3s)$ &7.23 &6.56 &7.18 &6.50 &7.62 \\
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&$^1B_2 (\Ryd;n \ra 3p)$ &8.13 &7.57 &8.07 &7.53 &8.45 \\
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&$^1A_1 (\Ryd;n \ra 3p)$ &8.23 &7.52 &8.18 &7.47 &8.61 \\
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&$^1A_2 (\Ryd;n \ra 3p)$ &8.67 &8.04 &8.64 &7.99 &9.02 \\
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&$^1B_1 (\Val;\sigma \ra \pis)$ &9.22 &9.32 &9.19 &9.17 &9.17 \\
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&$^1A_1 (\Val;\pi \ra \pis)$ &9.43 &9.54 &9.48 &9.46 &9.05 \\
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&$^3A_2 (\Val;n \ra \pis)$ &3.58 &3.59 &3.57 &3.46 &3.48 \\
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&$^3A_1 (\Val;\pi \ra \pis)$ &6.06 &6.30 &6.05 &6.20 &5.71 \\
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&$^3B_2 (\Ryd;n \ra 3s)$ &7.06 &6.44 &7.03 &6.39 &7.44 \\
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&$^3B_2 (\Ryd;n \ra 3p)$ &7.94 &7.45 &7.92 &7.41 &8.23 \\
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&$^3A_1 (\Ryd;n \ra 3p)$ &8.10 &7.44 &8.08 &7.40 &8.46 \\
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&$^3B_1 (\Ryd;n \ra 3d)$ &8.42 &8.52 &8.41 &8.39 &8.32 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;n \ra \pis)$ &2.80 &2.97 &2.84 &2.71 &2.77 \\
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Formamide &$^1A^{\prime\prime} (\Val;n \ra \pis)$ &5.65 &5.69 &5.66 &5.45 &5.75 \\
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&$^3A^{\prime\prime} (\Val;n \ra \pis)$ &5.38 &5.36 &5.38 &5.15 &5.42 \\
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&$^3A^\prime (\Val;\pi \ra \pis)$ &5.81 &5.99 &5.82 &5.88 &5.63 \\
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Furan &$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.09 &6.06 &6.08 &6.12 &5.95\\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 6.37 &6.45 &6.34 &6.47 &6.15\\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 6.56 &6.77 &6.58 &6.76 &6.48\\
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&$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.64 &6.59 &6.63 &6.64 &6.49\\
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&$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.81 &6.75 &6.80 &6.82 &6.67\\
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&$^1B_2 (\Ryd; \pi \ra 3p)$ & 7.24 &7.25 &7.23 &7.29 &7.09 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 4.20 &4.43 &4.22 &4.41 &3.91 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.66 &5.48 &5.59 &5.23 \\
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&$^3A_2 (\Ryd; \pi \ra 3s)$ & 6.02 &6.01 &6.02 &6.08 &5.89 \\
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&$^3B_1 (\Ryd; \pi \ra 3p)$ & 6.59 &6.55 &6.59 &6.61 &6.45 \\
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Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 2.88 &2.91 &2.88 &2.83 &2.83 \\
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&$^1B_g (\Val; n \ra \pis)$ & 4.24 &4.44 &4.27 &4.27 &4.23 \\
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&$^1B_g (\Val; n \ra \pis)$ & 6.57 &6.51 &6.58 &6.50 &6.80 \\
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&$^1B_u (\Ryd; n \ra 3p)$ & 7.71 &7.16 &7.67 &7.18 &7.86 \\
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&$^3A_u (\Val; n \ra \pis)$ & 2.49 &2.47 &2.49 &2.39 &2.40 \\
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&$^3B_g (\Val; n \ra \pis)$ & 3.89 &3.96 &3.90 &3.82 &3.85 \\
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&$^3B_u (\Val; \pi \ra \pis)$ & 5.15 &5.42 &5.17 &5.33 &4.83 \\
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&$^3A_g (\Val; \pi \ra \pis)$ & 6.30 &6.56 &6.30 &6.45 &5.93 \\
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Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.96 &7.84 &7.97 &7.79 \\
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Hydrogen sulfide &$^1A_2 (\Ryd;n \ra 4p)$ &6.18 &6.35 &6.19 &6.37 &6.05 \\
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&$^1B_1 (\Ryd;n \ra 4s)$ &6.24 &6.30 &6.24 &6.34 &6.18 \\
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&$^3A_2 (\Ryd;n \ra 4p)$ &5.81 &5.91 &5.82 &5.91 &5.67 \\
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&$^3B_1 (\Ryd;n \ra 4s)$ &5.88 &5.94 &5.88 &5.96 &5.81 \\
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Imidazole &$^1A^{\prime\prime} (\Ryd; \pi \ra 3s)$ & 5.71 &5.69 &5.71 &5.75 &5.61 \\
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&$^1A^\prime (\Val; \pi \ra \pis)$ & 6.41 &6.51 &6.41 &6.50 &6.31 \\
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&$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 6.50 &6.47 &6.50 &6.51 &6.39 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 4.73 &4.94 &4.75 &4.92 &4.47 \\
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&$^3A^{\prime\prime} (\Ryd; \pi \ra 3s)$ & 5.66 &5.66 &5.67 &5.72 &5.57 \\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 5.74 &5.94 &5.74 &5.93 &5.49 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 6.31 &6.36 &6.33 &6.31 &6.26 \\
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Isobutene &$^1B_1 (\Ryd; \pi \ra 3s)$ & 6.46 &6.37 &6.45 &6.43 &6.33 \\
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&$^1A_1 (\Ryd; \pi \ra 3p)$ & 7.01 &6.95 &7.00 &6.97 &6.82 \\
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&$^3A_1 (\Val; (\pi \ra \pis)$ & 4.53 &4.62 &4.53 &4.62 &4.30 \\
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Ketene &$^1A_2 (\Val;\pi \ra \pis)$ &3.86 &4.17 &3.88 &4.11 &3.67 \\
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&$^1B_1 (\Ryd;n \ra 3s)$ &6.01 &5.94 &5.96 &6.03 &5.87 \\
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&$^1A_2 (\Ryd;\pi \ra 3p)$ &7.18 &7.09 &7.16 &7.18 &7.07 \\
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&$^3A_2 (\Val;n \ra \pis)$ &3.77 &3.98 &3.78 &3.92 &3.56 \\
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&$^3A_1 (\Val;\pi \ra \pis)$ &5.61 &5.72 &5.61 &5.67 &5.39 \\
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&$^3B_1 (\Ryd;n \ra 3s)$ &5.79 &5.77 &5.76 &5.85 &5.67 \\
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&$^3A_2 (\Ryd;\pi \ra 3p)$ &7.12 &7.06 &7.12 &7.15 &7.03 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;\pi \ra \pis)$ &1.00 &1.26 &1.00 &1.19 &0.67 \\
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Methanimine &$^1A^{\prime\prime} (\Val; n \ra \pis)$ &5.23 &5.32 &5.20 &5.29 &5.05 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ &4.65 &4.65 &4.61 &4.61 &4.44 \\
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Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 4.28 &4.51 &4.31 &4.46 &4.18 \\
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&$^1B_1 (\Ryd; \pi \ra 3s)$ & 5.44 &5.35 &5.44 &5.38 &5.26 \\
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&$^1A_2 (\Ryd; \pi \ra 3p)$ & 5.96 &5.85 &5.95 &5.87 &5.78 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 3.49 &3.64 &3.50 &3.61 &3.30\\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 4.74 &4.81 &4.74 &4.80 &4.51\\
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Nitrosomethane&$^1A^{\prime\prime} (\Val;n \ra \pis)$ &1.96 &1.98 &1.96 &1.88 &1.72 \\
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&$^1A^\prime (\Ryd;n \ra 3s/3p)$ &6.40 &5.84 &6.31 &5.86 &6.48 \\
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&$^3A^{\prime\prime} (\Val;n \ra \pis)$ &1.16 &1.12 &1.14 &1.03 &0.84 \\
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&$^3A^\prime (\Val;\pi \ra \pis)$ &5.60 &5.74 &5.51 &5.75 &5.04 \\
|
2020-08-05 19:04:03 +02:00
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&$^1A^{\prime\prime} [\mathrm{F}] (\Val;n \ra \pis)$ &1.67 &1.68 &1.69 &1.55 &1.40 \\
|
2020-06-26 18:34:34 +02:00
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Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.96 &3.82 &3.78 &3.81\\
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&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.71 &5.51 &5.73 &5.20\\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.53 &3.49 &3.38 &3.45\\
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&$^3A^\prime (\Val; \pi \ra \pis)$ & 4.47 &4.71 &4.43 &4.67 &4.10\\
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Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.14 &4.14 &4.17 &4.13\\
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&$^1A_u (\Val; n \ra \pis)$ & 4.98 &4.86 &4.97 &4.88 &5.21\\
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&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.14 &5.03 &5.47 &4.88\\
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&$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &5.86 &5.71 &5.87 &5.67\\
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&$^1A_g (\Ryd; n \ra 3s)$ & 6.65 &6.20 &6.66 &6.30 &6.96\\
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&$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &6.67 &6.73 &6.67 &7.00\\
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&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &6.89 &6.86 &6.88 &6.66\\
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&$^1B_{1g} (\Ryd; \pi \ra 3s)$ & 7.21 &7.21 &7.20 &7.27 &7.18\\
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&$^1B_{2u} (\Ryd; n \ra 3p)$ & 7.24 &6.74 &7.25 & &\\
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&$^1B_{1u} (\Ryd; n \ra 3p)$ & 7.44 &7.03 &7.45 & &\\
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&$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.60 &3.59 &3.62 &3.52\\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.60 &4.39 &4.57 &4.05\\
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&$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.57 &4.40 &4.59 &4.10 \\
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&$^3A_u (\Val; n \ra \pis)$ & 4.93 &4.82 &4.93 &4.84 &5.15 \\
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&$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.19 &5.08 & &\\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.29 & &\\
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|
Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &3.78 &3.83 &3.79 &3.86 \\
|
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&$^1A_2 (\Val; n \ra \pis)$ & 4.37 &4.26 &4.37 &4.27 &4.60 \\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 5.26 &5.43 &5.29 &5.44 &5.18 \\
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&$^1A_2 (\Val; n \ra \pis)$ & 5.72 &5.79 &5.74 &5.81 &5.74 \\
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&$^1B_2 (\Ryd; n \ra 3s)$ & 6.17 &5.59 &6.17 &5.69 &6.67 \\
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&$^1B_1 (\Val; n \ra \pis)$ & 6.37 &6.33 &6.37 &6.35 &6.62 \\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 6.75 &6.86 &6.74 &6.85 & \\
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&$^3B_1 (\Val; n \ra \pis)$ & 3.19 &3.18 &3.19 &3.19 &3.12 \\
|
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&$^3A_2 (\Val; n \ra \pis)$ & 4.11 &4.01 &4.11 &4.02 &4.22 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 4.82 &5.07 &4.83 &5.06 &4.46 \\
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Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 4.95 &4.99 &4.96 &4.98 &4.99 \\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 5.14 &5.32 &5.17 &5.33 &5.08 \\
|
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&$^1A_2 (\Val; n \ra \pis)$ & 5.40 &5.28 &5.40 &5.27 &5.70 \\
|
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&$^1A_1 (\Val; \pi \ra \pis)$ & 6.62 &6.21 &6.63 &6.31 &7.17 \\
|
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&$^1A_1 (\Ryd; n \ra 3s)$ & 6.76 &6.68 &6.76 &6.65 &6.39 \\
|
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&$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.82 &6.79 &6.81 &6.83 &6.65 \\
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&$^1B_1 (\Ryd; \pi \ra 3p)$ & 7.39 &7.34 &7.38 &7.38 &7.21 \\
|
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&$^1A_1 (\Val; \pi \ra \pis)$ & 7.39 &7.45 &7.39 &7.48 &7.27 \\
|
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&$^3A_1 (\Val; \pi \ra \pis)$ & 4.30 &4.53 &4.33 &4.53 &4.06 \\
|
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|
&$^3B_1 (\Val; n \ra \pis)$ & 4.46 &4.48 &4.46 &4.47 &4.43 \\
|
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&$^3B_2 (\Val; \pi \ra \pis)$ & 4.79 &4.98 &4.79 &4.98 &4.49 \\
|
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|
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.04 &5.29 &5.05 &5.28 &4.75 \\
|
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|
&$^3A_2 (\Val; n \ra \pis)$ & 5.36 &5.24 &5.35 &5.23 &5.62 \\
|
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|
&$^3B_2 (\Val; \pi \ra \pis)$ & 6.24 &6.39 &6.25 &6.35 &5.98 \\
|
|
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|
Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 4.44 &4.41 &4.44 &4.37 &4.54 \\
|
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|
&$^1A_2 (\Val; n \ra \pis)$ & 4.85 &4.77 &4.86 &4.73 &5.06 \\
|
|
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|
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.38 &5.54 &5.41 &5.52 &5.33 \\
|
|
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|
|
&$^1A_2 (\Val; n \ra \pis)$ & 5.92 &5.96 &5.93 &5.93 &6.08 \\
|
|
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|
&$^1B_1 (\Val; n \ra \pis)$ & 6.26 &6.25 &6.26 &6.22 &6.52 \\
|
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|
&$^1B_2 (\Ryd; n \ra 3s)$ & 6.70 &6.20 &6.72 &6.25 &7.11 \\
|
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|
|
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.88 &6.84 &6.87 &6.83 &6.52 \\
|
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|
&$^3B_1 (\Val; n \ra \pis)$ & 4.09 &4.07 &4.10 &4.05 &4.12 \\
|
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|
&$^3A_2 (\Val; n \ra \pis)$ & 4.66 &4.60 &4.66 &4.58 &4.73 \\
|
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|
|
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.96 &5.17 &4.96 &5.14 &4.63 \\
|
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|
Pyrrole &$^1A_2 (\Ryd; \pi \ra 3s)$ & 5.24 &5.23 &5.24 &5.30 &5.14 \\
|
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|
|
&$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.00 &5.91 &5.98 &5.94 &5.89 \\
|
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|
&$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.00 &5.96 &6.01 &6.03 &5.91 \\
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&$^1B_2 (\Val; (\pi \ra \pis)$ & 6.26 &6.30 &6.25 &6.35 &6.11 \\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 6.30 &6.47 &6.32 &6.47 &6.29 \\
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&$^1B_2 (\Ryd; \pi \ra 3p)$ & 6.83 &6.89 &6.83 &6.91 &6.69 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 4.51 &4.72 &4.53 &4.71 &4.26 \\
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&$^3A_2 (\Ryd; \pi \ra 3s)$ & 5.21 &5.20 &5.21 &5.27 &5.11 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.66 &5.46 &5.62 &5.23 \\
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&$^3B_1 (\Ryd; \pi \ra 3p)$ & 5.91 &5.86 &5.92 &5.89 &5.84 \\
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Streptocyanine &$^1B_2 (\Val;\pi \ra \pis)$ &7.13 &7.20 &7.13 &7.00 &7.16 \\
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&$^3B_2 (\Val;\pi \ra \pis)$ & 5.47 &5.60 &5.48 &5.55 &5.33 \\
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Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.38 &2.46 &2.42 &2.42 \\
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&$^1A_u (\Val; n \ra \pis)$ & 3.69 &3.53 &3.67 &3.58 &3.87 \\
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&$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.02 &4.91 &5.04 &4.97 \\
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&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.31 &5.23 &5.31 &5.08 \\
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&$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &5.64 &5.46 &5.68 &5.13 \\
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&$^1A_u (\Val; n \ra \pis)$ & 5.53 &5.56 &5.52 &5.59 &5.49 \\
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&$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.18 &6.13 &6.21 &6.50 \\
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&$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.95 &6.92 &6.97 &6.59 \\
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&$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &1.81 &1.85 &1.85 &1.74 \\
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&$^3A_u (\Val; n \ra \pis)$ & 3.45 &3.31 &3.44 &3.35 &3.54 \\
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&$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.27 &4.20 &4.27 &4.06 \\
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&$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.77 &4.52 &4.76 &4.06 \\
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&$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.15 &5.05 &5.16 &4.86 \\
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&$^3A_u (\Val; n \ra \pis)$ & 5.11 &5.13 &5.11 &5.16 &5.07 \\
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&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.70 &5.42 &5.67 &5.06 \\
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Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.63 &2.55 &2.47 &2.50 \\
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&$^1B_2 (\Ryd; n \ra 4s)$ & 5.56 &5.50 &5.55 &5.47 &5.65\\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 5.88 &6.09 &5.90 &5.87 &5.53 \\
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&$^1B_2 (\Ryd; n \ra 4p)$ & 6.51 &6.44 &6.51 &6.43 &6.53 \\
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&$^1A_1 (\Ryd; n \ra 4p)$ & 6.61 &6.53 &6.61 &6.48 &6.64 \\
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&$^3A_2 (\Val; n \ra \pis)$ & 2.33 &2.33 &2.34 &2.20 &2.26 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 3.45 &3.59 &3.46 &3.52 &3.17 \\
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Thioformaldehyde&$^1A_2 (\Val;n \ra \pis)$ &2.22 &2.34 &2.23 &2.24 &2.05 \\
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&$^1B_2 (\Ryd;n \ra 4s)$ &5.96 &5.82 &5.91 &5.80 &5.94 \\
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&$^1A_1 (\Val;\pi \ra \pis)$ &6.38 &6.71 &6.48 &6.57 &5.98 \\
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&$^3A_2 (\Val;n \ra \pis)$ &1.94 &1.94 &1.94 &1.86 &1.77 \\
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&$^3A_1 (\Val;\pi \ra \pis)$ & 3.43 &3.48 &3.38 &3.45 &3.07 \\
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&$^3B_2 (\Ryd;n \ra 4s)$ &5.72 &5.64 &5.72 &5.62 &5.71 \\
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&$^1A_2 [\mathrm{F}] (\Val;n \ra \pis)$ &1.95 &2.09 &1.97 &1.92 &1.80 \\
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Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ & 5.64 &5.75 &5.65 &5.72 &5.61 \\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 5.98 &6.07 &5.96 &6.07 &5.79 \\
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&$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.14 &6.07 &6.14 &6.15 &6.03 \\
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&$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.14 &6.15 &6.14 &6.24 &6.02 \\
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&$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.21 &6.35 &6.25 &6.35 &6.14 \\
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&$^1B_1 (\Ryd; \pi \ra 3s)$ & 6.49 &6.48 &6.50 &6.51 &6.43 \\
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&$^1B_2 (\Ryd; \pi \ra 3p)$ & 7.29 &7.26 &7.29 &7.34 &7.18 \\
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&$^3B_2 (\Val; \pi \ra \pis)$ & 3.92 &4.12 &3.94 &4.11 &3.65 \\
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&$^3A_1 (\Val; \pi \ra \pis)$ & 4.76 &4.91 &4.77 &4.86 &4.56 \\
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&$^3B_1 (\Ryd; \pi \ra 3p)$ & 5.93 &6.00 &5.95 &6.09 &5.83 \\
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&$^3A_2 (\Ryd; \pi \ra 3s)$ & 6.08 &6.03 &6.09 &6.11 &5.97 \\
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Thiopropynal &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 2.03 &2.20 &2.05 &2.08 &1.86 \\
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&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 1.80 &1.84 &1.81 &1.74 &1.63 \\
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Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.72 &4.64 &4.73 &4.58 &4.83 \\
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&$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.75 &4.75 &4.74 &4.69 &4.99 \\
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&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 4.78 &4.72 &4.78 &4.66 &4.95 \\
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&$^1A_2^\prime (\Val; \pi \ra \pis)$ & 5.75 &5.89 &5.78 &5.83 &5.78 \\
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&$^1A_1^\prime (\Val; \pi \ra \pis)$ & 7.24 &7.32 &7.24 &7.18 &6.78 \\
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&$^1E^\prime (\Ryd; n \ra 3s)$ & 7.32 &6.87 &7.35 &6.89 &7.68 \\
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&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 7.78 &7.71 &7.79 & &\\
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&$^1E^\prime (\Val; \pi \ra \pis)$ & 7.94 &7.63 &7.92 &7.65 &7.88 \\
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&$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.33 &4.32 &4.33 &4.29 &4.35 \\
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&$^3E^{\prime\prime} (\Val; n \ra \pis)$ & 4.51 &4.46 &4.51 &4.42 &4.59 \\
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&$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.73 &4.65 &4.75 &4.59 &4.53 \\
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&$^3A_1^\prime (\Val; \pi \ra \pis)$ & 4.85 &5.12 &4.88 &5.10 &4.97 \\
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&$^3E^\prime (\Val; \pi \ra \pis)$ & 5.59 &5.88 &5.61 &5.82 &5.32 \\
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&$^3A_2^\prime (\Val; (\pi \ra \pis)$ & 6.62 &6.76 &6.63 &6.63 &6.27 \\
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Water & $^1B_1 (\Ryd; n \ra 3s)$ &7.62 &7.23 &7.65 &7.18 &7.84 \\
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& $^1A_2 (\Ryd; n \ra 3p)$ &9.41 &8.89 &9.43 &8.84 &9.63 \\
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& $^1A_1 (\Ryd; n \ra 3s)$ &9.99 &9.58 &10.00 &9.52 &10.22 \\
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& $^3B_1 (\Ryd; n \ra 3s)$ &7.25 &6.91 &7.28 &6.86 &7.41 \\
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& $^3A_2 (\Ryd; n \ra 3p)$ &9.24 &8.77 &9.26 &8.72 &9.43 \\
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& $^3A_1 (\Ryd; n \ra 3s)$ &9.54 &9.20 &9.56 &9.15 &9.70 \\
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\end{tabular}
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