diff --git a/docs/examples/other/ADC-SI.tex b/docs/examples/other/ADC-SI.tex new file mode 100644 index 00000000..2a378910 --- /dev/null +++ b/docs/examples/other/ADC-SI.tex @@ -0,0 +1,395 @@ +\newcommand{\mc}{\multicolumn} +\newcommand{\mr}{\multirow} + +% 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{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVPZ}{aug-cc-pV5Z} +\newcommand{\DAVPZ}{d-aug-cc-pV5Z} + +\newcommand{\Ryd}{\mathrm{R}} +\newcommand{\Val}{\mathrm{V}} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\begin{dfbOptions} + \format{column} + \suffix{addon} + \initialState[Acetaldehyde]{^1A^\prime} + \initialState[Acetylene]{^1\Sigma_g} + \initialState[Acrolein]{^1A^\prime} + \initialState[Carbon monoxyde]{^1\Sigma^+} + \initialState[Benzene]{^1A_{1g}} + \initialState[Butadiene]{^1A_g} + \initialState[Cyanoacetylene]{^1\Sigma^+} + \initialState[Cyanoformaldehyde]{^1A^\prime} + \initialState[Cyanogen]{^1\Sigma_g^+} + \initialState[Diacetylene]{^1\Sigma_g} + \initialState[Dinitrogen]{^1\Sigma_g} + \initialState[Ethylene]{^1A_{1g}} + \initialState[Formamide]{^1A^\prime} + \initialState[Glyoxal]{^1A_g} + \initialState[Hydrogen chloride]{^1\Sigma^+} + \initialState[Imidazole]{^1A^\prime} + \initialState[Methanimine]{^1A^\prime} + \initialState[Nitrosomethane]{^1A^\prime} + \initialState[Propynal]{^1A^\prime} + \initialState[Pyrazine]{^1A_g} + \initialState[Tetrazine]{^1A_g} + \initialState[Thiopropynal]{^1A^\prime} + \initialState[Triazine]{^1A^\prime} +\end{dfbOptions} + +\begin{tabular}{p{3.5cm}p{3.3cm}c|cccc} + & & \multicolumn{5}{c}{\AVTZ} \\ + Compound & State & TBE(FC) & CC2 & CC3 &ADC(2)& ADC(3) \\ + Acetaldehyde &$^1A^{\prime\prime} (\Val;n \ra \pis)$ &4.31 &4.41 &4.31 &4.24 &4.29 \\ + &$^3A^{\prime\prime} (\Val;n \ra \pis)$ &3.97 &3.98 &3.95 &3.83 &3.89 \\ + Acetone &$^1A_2 (\Val; n \ra \pis)$ & 4.47 &4.55 &4.48 &4.37 &4.50\\ + &$^1B_2 (\Ryd; n \ra 3s)$ & 6.46 &5.91 &6.43 &5.87 &6.91\\ + &$^1A_2 (\Ryd; n \ra 3p)$ & 7.47 &6.84 &7.45 &6.81 &7.90\\ + &$^1A_1 (\Ryd; n \ra 3p)$ & 7.51 &6.89 &7.48 &6.85 &7.92\\ + &$^1B_2 (\Ryd; n \ra 3p)$ & 7.62 &7.02 &7.59 &6.99 &8.01\\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.13 &4.16 &4.15 &4.00 &4.12\\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 6.25 &6.50 &6.28 &6.37 &6.01\\ + Acetylene &$^1\Sigma_u^- (\Val;\pi \ra \pis)$ &7.10 &7.26 &7.09 &7.24 &6.72 \\ + &$^1\Delta_u (\Val;\pi \ra \pis)$ &7.44 &7.59 &7.42 &7.56 &7.06 \\ + &$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ &5.53 &5.76 &5.50 &5.75 &5.24 \\ + &$^3\Delta_u (\Val;\pi \ra \pis)$ &6.40 &6.60 &6.40 &6.57 &6.06 \\ + &$^3\Sigma_u^- (\Val;\pi \ra \pis)$ &7.08 &7.29 &7.07 &7.27 &6.72 \\ + &$^1A_u \mathrm{F} (\Val;\pi \ra \pis)$ &3.64 &3.94 &3.64 &3.78 &2.85 \\ + &$^1A_2 \mathrm{F} (\Val;\pi \ra \pis)$ &3.85 &4.11 &3.84 &3.99 &3.08 \\ + Acrolein &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.85 &3.74 &3.68 &3.76\\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.80 &6.65 &6.74 &6.51\\ + &$^1A^\prime (\Ryd; n \ra 3s)$ & 7.08 &6.40 &7.07 &6.35 &7.57\\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.51 &3.49 &3.46 &3.33 &3.45\\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 3.94 &4.06 &3.94 &4.05 &3.66\\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 6.18 &6.37 &6.19 &6.31 &5.86\\ + Ammonia &$^1A_2 (\Ryd;n \ra 3s)$ &6.59 &6.39 &6.57 &6.40 &6.63 \\ + &$^1E (\Ryd;n \ra 3p)$ &8.16 &7.85 &8.15 &7.87 &8.21 \\ + &$^1A_1 (\Ryd;n \ra 3p)$ &9.33 &9.05 &9.32 &9.05 &9.38 \\ + &$^1A_2 (\Ryd;n \ra 4s)$ &9.96 &9.65 &9.95 &9.67 &10.00 \\ + &$^3A_2 (\Ryd;n \ra 3s)$ &6.31 &6.14 &6.29 &6.16 &6.31 \\ + Carbon monoxyde &$^1\Pi (\Val;n \ra \pis)$ & 8.49 &8.64 &8.49 &8.69 &8.24 \\ + &$^1\Sigma^- (\Val;\pi \ra \pis)$ & 9.92 &10.30 &9.99 &10.03 &9.73 \\ + &$^1\Delta (\Val;\pi \ra \pis)$ &10.06 &10.60 &10.12 &10.30 &9.82 \\ + &$^1\Sigma^+ (\Ryd)$ &10.95 &11.11 &10.94 &11.32 &10.79 \\ + &$^1\Sigma^+ (\Ryd)$ &11.52 &11.63 &11.49 &11.83 &11.33 \\ + &$^1\Pi (\Ryd)$ &11.72 &11.83 &11.69 &12.03 &11.56 \\ + &$^3\Pi (\Val;n \ra \pis)$ & 6.28 &6.42 &6.30 &6.45 &5.97 \\ + &$^3\Sigma^+ (\Val;\pi \ra \pis)$ & 8.45 &8.72 &8.45 &8.54 &8.21 \\ + &$^3\Delta (\Val;\pi \ra \pis)$ & 9.27 &9.56 &9.30 &9.33 &9.03 \\ + &$^3\Sigma^- (\Val;\pi \ra \pis)$ & 9.80 &10.27 &9.82 &10.01 &9.53 \\ + &$^3\Sigma^+ (\Ryd)$ & 10.47 &10.60 &10.45 &10.83 &10.29 \\ + Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.06 &5.26 &5.09 &5.27 &5.01\\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.45 &6.48 &6.44 &6.45 &6.24\\ + &$^1E_{1g} (\Ryd; \pi \ra 3s)$ & 6.52 &6.47 &6.52 &6.52 &6.38\\ + &$^1A_{2u} (\Ryd; \pi \ra 3p)$ & 7.08 &7.00 &7.08 &7.06 &6.92\\ + &$^1E_{2u} (\Ryd; \pi \ra 3p)$ & 7.15 &7.06 &7.15 &7.12 &7.00\\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.16 &4.37 &4.18 &4.37 &3.94\\ + &$^3E_{1u}(\Val; \pi \ra \pis)$ & 4.85 &5.08 &4.86 &5.07 &4.60\\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & 5.81 &5.89 &5.81 &5.87 &5.51\\ + Butadiene &$^1B_u (\Val; \pi \ra \pis)$ & 6.22 &6.16 &6.22 &6.12 &6.02\\ + &$^1B_g (\Ryd; \pi \ra 3s)$ & 6.33 &6.26 &6.33 &6.31 &6.12\\ + &$^1A_g (\Val; \pi \ra \pis)$ & 6.50 &7.09 &6.67 &7.14 &5.86\\ + &$^1A_u (\Ryd; \pi \ra 3p)$ & 6.64 &6.57 &6.64 &6.63 &6.44\\ + &$^1A_u (\Ryd; \pi \ra 3p)$ & 6.80 &6.70 &6.80 &6.76 &6.59\\ + &$^1B_u (\Ryd; \pi \ra 3p)$ & 7.68 &7.63 &7.68 &7.48 &7.46\\ + &$^3B_u (\Val; \pi \ra \pis)$ & 3.36 &3.45 &3.36 &3.46 &3.09\\ + &$^3A_g (\Val; \pi \ra \pis)$ & 5.20 &5.30 &5.20 &5.27 &4.94\\ + &$^3B_g (\Ryd; \pi \ra 3s)$ & 6.29 &6.21 &6.28 &6.27 &6.06\\ + Cyanoacetylene&$^1\Sigma^- (\Val; \pi \ra \pis)$ & 5.80 &6.03 &5.80 &5.99 &5.37\\ + &$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.30 &6.08 &6.25 &5.64\\ + &$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.80 &4.45 &4.77 &4.11\\ + &$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.50 &5.22 &5.46 &4.80\\ + &$^1A^{\prime\prime} \mathrm{F} (\Val; \pi \ra \pis)$ & 3.54 &3.79 &3.54 &3.73 &2.78\\ + Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.97 &3.83 &3.83 &3.77\\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &6.74 &6.42 &6.73 &6.07\\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.51 &3.46 &3.37 &3.38\\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 5.01 &5.34 &5.01 &5.27 &4.63\\ + Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 6.39 &6.72 &6.39 &6.67 &5.88\\ + & $^1\Delta_u (\Val; \pi \ra \pis)$ & 6.66 &7.02 &6.66 &6.95 &6.16\\ + & $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.91 &5.35 &4.90 &5.31 &4.49\\ + & $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & 5.05 &5.48 &5.06 &5.39 &4.32\\ + Cyclopentadiene&$^1B_2 (\Val; \pi \ra \pis)$ & 5.56 &5.52 &5.54 &5.49 &5.35\\ + &$^1A_2 (\Ryd; \pi \ra 3s)$ & 5.78 &5.66 &5.77 &5.71 &5.63\\ + &$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.41 &6.26 &6.40 &6.31 &6.25\\ + &$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.46 &6.30 &6.45 &6.35 &6.30\\ + &$^1B_2 (\Ryd; \pi \ra 3p)$ & 6.56 &6.42 &6.56 &6.48 &6.41\\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.31 &3.42 &3.32 &3.42 &3.05\\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.11 &5.36 &5.12 &5.23 &4.86\\ + &$^3A_2 (\Ryd; \pi \ra 3s)$ & 5.73 &5.62 &5.73 &5.67 &5.57\\ + &$^3B_1 (\Ryd; \pi \ra 3p)$ & 6.36 &6.22 &6.36 &6.27 &6.20\\ + Cyclopropene &$^1B_1 (\Val;\sigma \ra \pis)$ &6.68 &6.73 &6.68 &6.75 &6.56 \\ + &$^1B_2 (\Val;\pi \ra \pis)$ &6.79 &6.78 &6.73 &6.86 &6.56 \\ + &$^3B_2 (\Val;\pi \ra \pis)$ &4.38 &4.46 &4.34 &4.45 &4.09 \\ + &$^3B_1 (\Val;\sigma \ra \pis)$ &6.45 &6.44 &6.40 &6.45 &6.26 \\ + Cyclopropenone&$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.01 &4.21 &3.88 &4.66\\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.57 &5.47 &5.61\\ + &$^1B_2 (\Ryd; n \ra 3s)$ & 6.34 &5.84 &6.32 &5.79 &6.64\\ + &$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.46 &6.54 &6.33 &6.83\\ + &$^1B_2 (\Ryd; n \ra 3p)$ & 6.98 &6.56 &6.96 &6.43 &7.33\\ + &$^1A_1 (\Ryd; n \ra 3p)$ & 7.02 &6.47 &7.00 &6.41 &7.36\\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.28 &8.28 &8.10 &8.17\\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.93 &3.73 &3.91 &3.62 &4.28\\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.88 &4.99 &4.89 &4.90 &4.80\\ + &$^3A_2 (\Val; n \ra \pis)$ & 5.35 &5.45 &5.37 &5.28 &5.36\\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 6.79 &6.42 &6.83 &6.84 &6.63\\ + Cyclopropenethione&$^1A_2 (\Val; n \ra \pis)$ & 3.41 &3.53 &3.43 &3.38 &3.46\\ + &$^1B_1 (\Val; n \ra \pis)$ & 3.45 &3.50 &3.43 &3.37 &3.82\\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 4.60 &4.91 &4.64 &4.72 &4.72\\ + &$^1B_2 (\Ryd; n \ra 3s)$ & 5.34 &5.22 &5.34 &5.17 &5.41\\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.59 &5.49 &5.36 &5.36\\ + &$^1B_2 (\Ryd; n \ra 3p)$ & 5.92 &5.82 &5.93 &5.77 &6.02\\ + &$^3A_2 (\Val; n \ra \pis)$ & 3.28 &3.37 &3.30 &3.23 &3.30\\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.32 &3.38 &3.31 &3.26 &3.65\\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.01 &4.24 &4.02 &4.12 &3.96\\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.01 &4.16 &4.03 &4.04 &3.83\\ + Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 5.33 &5.51 &5.34 &5.49 &4.95 \\ + &$^1\Delta_u (\Val; \pi \ra \pis)$ & 5.61 &5.76 &5.61 &5.72 &5.22 \\ + &$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.10 &4.39 &4.08 &4.37 &3.79 \\ + &$^3\Delta_u (\Val; \pi \ra \pis)$ & 4.78 &5.03 &4.80 &5.01 &4.43 \\ + Diazomethane &$^1A_2 (\Val;\pi \ra \pis)$ &3.14 &3.37 &3.07 &3.34 &2.74 \\ + &$^1B_1 (\Ryd;\pi \ra 3s)$ &5.54 &5.53 &5.45 &5.63 &5.23 \\ + &$^1A_1 (\Val;\pi \ra \pis)$ &5.90 &6.00 &5.84 &5.97 &5.48 \\ + &$^3A_2 (\Val;\pi \ra \pis)$ &2.79 &3.08 &2.83 &3.01 &2.44 \\ + &$^3A_1 (\Val;\pi \ra \pis)$ &4.05 &4.25 &4.03 &4.20 &3.64 \\ + &$^3B_1 (\Ryd;\pi \ra 3s)$ &5.35 &5.40 &5.31 &5.50 &5.08 \\ + &$^3A_1 (\Ryd;\pi \ra 3p)$ &6.82 &7.04 &6.80 &7.09 &6.36 \\ + &$^1A^{\prime\prime} \mathrm{F} (\Val;\pi \ra \pis)$ &0.71 &0.90 &0.68 &0.81 &0.24 \\ + Dinitrogen &$^1\Pi_g (\Val;n \ra \pis)$ &9.34 &9.44 &9.34 &9.48 &9.16 \\ + &$^1\Sigma_u^- (\Val;\pi \ra \pis)$ &9.88 &10.32 &9.88 &10.26 &9.33 \\ + &$^1\Delta_u (\Val;\pi \ra \pis)$ &10.29 &10.86 &10.29 &10.79 &9.74 \\ + &$^1\Sigma_g^+ (\Ryd)$ &12.98 &12.83 &13.01 &12.99 &13.01 \\ + &$^1\Pi_u (\Ryd)$ &13.03 &13.15 &13.22 &13.32 &12.98 \\ + &$^1\Sigma_u^+ (\Ryd)$ &13.09 &12.89 &13.12 &13.07 &13.09 \\ + &$^1\Pi_u (\Ryd)$ &13.46 &13.96 &13.49 &14.00 &13.40 \\ + &$^3\Sigma_u^+ (\Val;\pi \ra \pis)$ &7.70 &8.19 &7.68 &8.15 &7.25 \\ + &$^3\Pi_g (\Val;n \ra \pis)$ &8.01 &8.19 &8.04 &8.20 &7.77 \\ + &$^3\Delta_u (\Val;\pi \ra \pis)$ &8.87 &9.30 &8.87 &9.25 &8.36 \\ + &$^3\Sigma_u^- (\Val;\pi \ra \pis)$ &9.66 &10.29 &9.68 &10.23 &9.14 \\ + Ethylene &$^1B_{3u} (\Ryd;\pi \ra 3s)$ &7.39 &7.29 &7.35 &7.34 &7.17 \\ + &$^1B_{1u} (\Val;\pi \ra \pis)$ &7.93 &7.92 &7.91 &7.91 &7.69 \\ + &$^1B_{1g} (\Ryd;\pi \ra 3p)$ &8.08 &7.95 &8.03 &7.99 &7.84 \\ + &$^3B_{1u} (\Val;\pi \ra \pis)$ &4.54 &4.59 &4.53 &4.59 &4.28 \\ + &$^3B_{3u} (\Ryd;\pi \ra 3s)$ &7.23 &7.19 &7.24 &7.23 &7.05 \\ + &$^3B_{1g} (\Ryd;\pi \ra 3p)$ &7.98 &7.91 &7.98 &7.95 &7.80 \\ + Formaldehyde &$^1A_2 (\Val; n \ra \pis)$ &3.98 &4.07 &3.97 &3.92 &3.90 \\ + &$^1B_2 (\Ryd;n \ra 3s)$ &7.23 &6.56 &7.18 &6.50 &7.62 \\ + &$^1B_2 (\Ryd;n \ra 3p)$ &8.13 &7.57 &8.07 &7.53 &8.45 \\ + &$^1A_1 (\Ryd;n \ra 3p)$ &8.23 &7.52 &8.18 &7.47 &8.61 \\ + &$^1A_2 (\Ryd;n \ra 3p)$ &8.67 &8.04 &8.64 &7.99 &9.02 \\ + &$^1B_1 (\Val;\sigma \ra \pis)$ &9.22 &9.32 &9.19 &9.17 &9.17 \\ + &$^1A_1 (\Val;\pi \ra \pis)$ &9.43 &9.54 &9.48 &9.46 &9.05 \\ + &$^3A_2 (\Val;n \ra \pis)$ &3.58 &3.59 &3.57 &3.46 &3.48 \\ + &$^3A_1 (\Val;\pi \ra \pis)$ &6.06 &6.30 &6.05 &6.20 &5.71 \\ + &$^3B_2 (\Ryd;n \ra 3s)$ &7.06 &6.44 &7.03 &6.39 &7.44 \\ + &$^3B_2 (\Ryd;n \ra 3p)$ &7.94 &7.45 &7.92 &7.41 &8.23 \\ + &$^3A_1 (\Ryd;n \ra 3p)$ &8.10 &7.44 &8.08 &7.40 &8.46 \\ + &$^3B_1 (\Ryd;n \ra 3d)$ &8.42 &8.52 &8.41 &8.39 &8.32 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\Val;n \ra \pis)$ &2.80 &2.97 &2.84 &2.71 &2.77 \\ + Formamide &$^1A^{\prime\prime} (\Val;n \ra \pis)$ &5.65 &5.69 &5.66 &5.45 &5.75 \\ + &$^3A^{\prime\prime} (\Val;n \ra \pis)$ &5.38 &5.36 &5.38 &5.15 &5.42 \\ + &$^3A^\prime (\Val;\pi \ra \pis)$ &5.81 &5.99 &5.82 &5.88 &5.63 \\ + Furan &$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.09 &6.06 &6.08 &6.12 &5.95\\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 6.37 &6.45 &6.34 &6.47 &6.15\\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.56 &6.77 &6.58 &6.76 &6.48\\ + &$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.64 &6.59 &6.63 &6.64 &6.49\\ + &$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.81 &6.75 &6.80 &6.82 &6.67\\ + &$^1B_2 (\Ryd; \pi \ra 3p)$ & 7.24 &7.25 &7.23 &7.29 &7.09 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.20 &4.43 &4.22 &4.41 &3.91 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.66 &5.48 &5.59 &5.23 \\ + &$^3A_2 (\Ryd; \pi \ra 3s)$ & 6.02 &6.01 &6.02 &6.08 &5.89 \\ + &$^3B_1 (\Ryd; \pi \ra 3p)$ & 6.59 &6.55 &6.59 &6.61 &6.45 \\ + Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 2.88 &2.91 &2.88 &2.83 &2.83 \\ + &$^1B_g (\Val; n \ra \pis)$ & 4.24 &4.44 &4.27 &4.27 &4.23 \\ + &$^1B_g (\Val; n \ra \pis)$ & 6.57 &6.51 &6.58 &6.50 &6.80 \\ + &$^1B_u (\Ryd; n \ra 3p)$ & 7.71 &7.16 &7.67 &7.18 &7.86 \\ + &$^3A_u (\Val; n \ra \pis)$ & 2.49 &2.47 &2.49 &2.39 &2.40 \\ + &$^3B_g (\Val; n \ra \pis)$ & 3.89 &3.96 &3.90 &3.82 &3.85 \\ + &$^3B_u (\Val; \pi \ra \pis)$ & 5.15 &5.42 &5.17 &5.33 &4.83 \\ + &$^3A_g (\Val; \pi \ra \pis)$ & 6.30 &6.56 &6.30 &6.45 &5.93 \\ + Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.96 &7.84 &7.97 &7.79 \\ + Hydrogen sulfide &$^1A_2 (\Ryd;n \ra 4p)$ &6.18 &6.35 &6.19 &6.37 &6.05 \\ + &$^1B_1 (\Ryd;n \ra 4s)$ &6.24 &6.30 &6.24 &6.34 &6.18 \\ + &$^3A_2 (\Ryd;n \ra 4p)$ &5.81 &5.91 &5.82 &5.91 &5.67 \\ + &$^3B_1 (\Ryd;n \ra 4s)$ &5.88 &5.94 &5.88 &5.96 &5.81 \\ + Imidazole &$^1A^{\prime\prime} (\Ryd; \pi \ra 3s)$ & 5.71 &5.69 &5.71 &5.75 &5.61 \\ + &$^1A^\prime (\Val; \pi \ra \pis)$ & 6.41 &6.51 &6.41 &6.50 &6.31 \\ + &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 6.50 &6.47 &6.50 &6.51 &6.39 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.73 &4.94 &4.75 &4.92 &4.47 \\ + &$^3A^{\prime\prime} (\Ryd; \pi \ra 3s)$ & 5.66 &5.66 &5.67 &5.72 &5.57 \\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 5.74 &5.94 &5.74 &5.93 &5.49 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 6.31 &6.36 &6.33 &6.31 &6.26 \\ + Isobutene &$^1B_1 (\Ryd; \pi \ra 3s)$ & 6.46 &6.37 &6.45 &6.43 &6.33 \\ + &$^1A_1 (\Ryd; \pi \ra 3p)$ & 7.01 &6.95 &7.00 &6.97 &6.82 \\ + &$^3A_1 (\Val; (\pi \ra \pis)$ & 4.53 &4.62 &4.53 &4.62 &4.30 \\ + Ketene &$^1A_2 (\Val;\pi \ra \pis)$ &3.86 &4.17 &3.88 &4.11 &3.67 \\ + &$^1B_1 (\Ryd;n \ra 3s)$ &6.01 &5.94 &5.96 &6.03 &5.87 \\ + &$^1A_2 (\Ryd;\pi \ra 3p)$ &7.18 &7.09 &7.16 &7.18 &7.07 \\ + &$^3A_2 (\Val;n \ra \pis)$ &3.77 &3.98 &3.78 &3.92 &3.56 \\ + &$^3A_1 (\Val;\pi \ra \pis)$ &5.61 &5.72 &5.61 &5.67 &5.39 \\ + &$^3B_1 (\Ryd;n \ra 3s)$ &5.79 &5.77 &5.76 &5.85 &5.67 \\ + &$^3A_2 (\Ryd;\pi \ra 3p)$ &7.12 &7.06 &7.12 &7.15 &7.03 \\ + &$^1A^{\prime\prime} [\mathrm{F}] (\Val;\pi \ra \pis)$ &1.00 &1.26 &1.00 &1.19 &0.67 \\ + Methanimine &$^1A^{\prime\prime} (\Val; n \ra \pis)$ &5.23 &5.32 &5.20 &5.29 &5.05 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ &4.65 &4.65 &4.61 &4.61 &4.44 \\ + Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 4.28 &4.51 &4.31 &4.46 &4.18 \\ + &$^1B_1 (\Ryd; \pi \ra 3s)$ & 5.44 &5.35 &5.44 &5.38 &5.26 \\ + &$^1A_2 (\Ryd; \pi \ra 3p)$ & 5.96 &5.85 &5.95 &5.87 &5.78 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.49 &3.64 &3.50 &3.61 &3.30\\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.74 &4.81 &4.74 &4.80 &4.51\\ + Nitrosomethane&$^1A^{\prime\prime} (\Val;n \ra \pis)$ &1.96 &1.98 &1.96 &1.88 &1.72 \\ + &$^1A^\prime (\Ryd;n \ra 3s/3p)$ &6.40 &5.84 &6.31 &5.86 &6.48 \\ + &$^3A^{\prime\prime} (\Val;n \ra \pis)$ &1.16 &1.12 &1.14 &1.03 &0.84 \\ + &$^3A^\prime (\Val;\pi \ra \pis)$ &5.60 &5.74 &5.51 &5.75 &5.04 \\ + &$^1A^{\prime\prime} \mathrm{F} (\Val;n \ra \pis)$ &1.67 &1.68 &1.69 &1.55 &1.40 \\ + Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.96 &3.82 &3.78 &3.81\\ + &$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.71 &5.51 &5.73 &5.20\\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.53 &3.49 &3.38 &3.45\\ + &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.47 &4.71 &4.43 &4.67 &4.10\\ + Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.14 &4.14 &4.17 &4.13\\ + &$^1A_u (\Val; n \ra \pis)$ & 4.98 &4.86 &4.97 &4.88 &5.21\\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.14 &5.03 &5.47 &4.88\\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &5.86 &5.71 &5.87 &5.67\\ + &$^1A_g (\Ryd; n \ra 3s)$ & 6.65 &6.20 &6.66 &6.30 &6.96\\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &6.67 &6.73 &6.67 &7.00\\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &6.89 &6.86 &6.88 &6.66\\ + &$^1B_{1g} (\Ryd; \pi \ra 3s)$ & 7.21 &7.21 &7.20 &7.27 &7.18\\ + &$^1B_{2u} (\Ryd; n \ra 3p)$ & 7.24 &6.74 &7.25 & &\\ + &$^1B_{1u} (\Ryd; n \ra 3p)$ & 7.44 &7.03 &7.45 & &\\ + &$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.60 &3.59 &3.62 &3.52\\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.60 &4.39 &4.57 &4.05\\ + &$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.57 &4.40 &4.59 &4.10 \\ + &$^3A_u (\Val; n \ra \pis)$ & 4.93 &4.82 &4.93 &4.84 &5.15 \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.19 &5.08 & &\\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.29 & &\\ + Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &3.78 &3.83 &3.79 &3.86 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 4.37 &4.26 &4.37 &4.27 &4.60 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.26 &5.43 &5.29 &5.44 &5.18 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.72 &5.79 &5.74 &5.81 &5.74 \\ + &$^1B_2 (\Ryd; n \ra 3s)$ & 6.17 &5.59 &6.17 &5.69 &6.67 \\ + &$^1B_1 (\Val; n \ra \pis)$ & 6.37 &6.33 &6.37 &6.35 &6.62 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 6.75 &6.86 &6.74 &6.85 & \\ + &$^3B_1 (\Val; n \ra \pis)$ & 3.19 &3.18 &3.19 &3.19 &3.12 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.11 &4.01 &4.11 &4.02 &4.22 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.82 &5.07 &4.83 &5.06 &4.46 \\ + Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 4.95 &4.99 &4.96 &4.98 &4.99 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.14 &5.32 &5.17 &5.33 &5.08 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.40 &5.28 &5.40 &5.27 &5.70 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.62 &6.21 &6.63 &6.31 &7.17 \\ + &$^1A_1 (\Ryd; n \ra 3s)$ & 6.76 &6.68 &6.76 &6.65 &6.39 \\ + &$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.82 &6.79 &6.81 &6.83 &6.65 \\ + &$^1B_1 (\Ryd; \pi \ra 3p)$ & 7.39 &7.34 &7.38 &7.38 &7.21 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 7.39 &7.45 &7.39 &7.48 &7.27 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.30 &4.53 &4.33 &4.53 &4.06 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 4.46 &4.48 &4.46 &4.47 &4.43 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.79 &4.98 &4.79 &4.98 &4.49 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.04 &5.29 &5.05 &5.28 &4.75 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 5.36 &5.24 &5.35 &5.23 &5.62 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 6.24 &6.39 &6.25 &6.35 &5.98 \\ + Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 4.44 &4.41 &4.44 &4.37 &4.54 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 4.85 &4.77 &4.86 &4.73 &5.06 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.38 &5.54 &5.41 &5.52 &5.33 \\ + &$^1A_2 (\Val; n \ra \pis)$ & 5.92 &5.96 &5.93 &5.93 &6.08 \\ + &$^1B_1 (\Val; n \ra \pis)$ & 6.26 &6.25 &6.26 &6.22 &6.52 \\ + &$^1B_2 (\Ryd; n \ra 3s)$ & 6.70 &6.20 &6.72 &6.25 &7.11 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.88 &6.84 &6.87 &6.83 &6.52 \\ + &$^3B_1 (\Val; n \ra \pis)$ & 4.09 &4.07 &4.10 &4.05 &4.12 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 4.66 &4.60 &4.66 &4.58 &4.73 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.96 &5.17 &4.96 &5.14 &4.63 \\ + Pyrrole &$^1A_2 (\Ryd; \pi \ra 3s)$ & 5.24 &5.23 &5.24 &5.30 &5.14 \\ + &$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.00 &5.91 &5.98 &5.94 &5.89 \\ + &$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.00 &5.96 &6.01 &6.03 &5.91 \\ + &$^1B_2 (\Val; (\pi \ra \pis)$ & 6.26 &6.30 &6.25 &6.35 &6.11 \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 6.30 &6.47 &6.32 &6.47 &6.29 \\ + &$^1B_2 (\Ryd; \pi \ra 3p)$ & 6.83 &6.89 &6.83 &6.91 &6.69 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 4.51 &4.72 &4.53 &4.71 &4.26 \\ + &$^3A_2 (\Ryd; \pi \ra 3s)$ & 5.21 &5.20 &5.21 &5.27 &5.11 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.66 &5.46 &5.62 &5.23 \\ + &$^3B_1 (\Ryd; \pi \ra 3p)$ & 5.91 &5.86 &5.92 &5.89 &5.84 \\ + Streptocyanine &$^1B_2 (\Val;\pi \ra \pis)$ &7.13 &7.20 &7.13 &7.00 &7.16 \\ + &$^3B_2 (\Val;\pi \ra \pis)$ & 5.47 &5.60 &5.48 &5.55 &5.33 \\ + Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.38 &2.46 &2.42 &2.42 \\ + &$^1A_u (\Val; n \ra \pis)$ & 3.69 &3.53 &3.67 &3.58 &3.87 \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.02 &4.91 &5.04 &4.97 \\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.31 &5.23 &5.31 &5.08 \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &5.64 &5.46 &5.68 &5.13 \\ + &$^1A_u (\Val; n \ra \pis)$ & 5.53 &5.56 &5.52 &5.59 &5.49 \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.18 &6.13 &6.21 &6.50 \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.95 &6.92 &6.97 &6.59 \\ + &$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &1.81 &1.85 &1.85 &1.74 \\ + &$^3A_u (\Val; n \ra \pis)$ & 3.45 &3.31 &3.44 &3.35 &3.54 \\ + &$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.27 &4.20 &4.27 &4.06 \\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.77 &4.52 &4.76 &4.06 \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.15 &5.05 &5.16 &4.86 \\ + &$^3A_u (\Val; n \ra \pis)$ & 5.11 &5.13 &5.11 &5.16 &5.07 \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.70 &5.42 &5.67 &5.06 \\ + Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.63 &2.55 &2.47 &2.50 \\ + &$^1B_2 (\Ryd; n \ra 4s)$ & 5.56 &5.50 &5.55 &5.47 &5.65\\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 5.88 &6.09 &5.90 &5.87 &5.53 \\ + &$^1B_2 (\Ryd; n \ra 4p)$ & 6.51 &6.44 &6.51 &6.43 &6.53 \\ + &$^1A_1 (\Ryd; n \ra 4p)$ & 6.61 &6.53 &6.61 &6.48 &6.64 \\ + &$^3A_2 (\Val; n \ra \pis)$ & 2.33 &2.33 &2.34 &2.20 &2.26 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 3.45 &3.59 &3.46 &3.52 &3.17 \\ + Thioformaldehyde&$^1A_2 (\Val;n \ra \pis)$ &2.22 &2.34 &2.23 &2.24 &2.05 \\ + &$^1B_2 (\Ryd;n \ra 4s)$ &5.96 &5.82 &5.91 &5.80 &5.94 \\ + &$^1A_1 (\Val;\pi \ra \pis)$ &6.38 &6.71 &6.48 &6.57 &5.98 \\ + &$^3A_2 (\Val;n \ra \pis)$ &1.94 &1.94 &1.94 &1.86 &1.77 \\ + &$^3A_1 (\Val;\pi \ra \pis)$ & 3.43 &3.48 &3.38 &3.45 &3.07 \\ + &$^3B_2 (\Ryd;n \ra 4s)$ &5.72 &5.64 &5.72 &5.62 &5.71 \\ + &$^1A_2 [\mathrm{F}] (\Val;n \ra \pis)$ &1.95 &2.09 &1.97 &1.92 &1.80 \\ + Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ & 5.64 &5.75 &5.65 &5.72 &5.61 \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 5.98 &6.07 &5.96 &6.07 &5.79 \\ + &$^1A_2 (\Ryd; \pi \ra 3s)$ & 6.14 &6.07 &6.14 &6.15 &6.03 \\ + &$^1B_1 (\Ryd; \pi \ra 3p)$ & 6.14 &6.15 &6.14 &6.24 &6.02 \\ + &$^1A_2 (\Ryd; \pi \ra 3p)$ & 6.21 &6.35 &6.25 &6.35 &6.14 \\ + &$^1B_1 (\Ryd; \pi \ra 3s)$ & 6.49 &6.48 &6.50 &6.51 &6.43 \\ + &$^1B_2 (\Ryd; \pi \ra 3p)$ & 7.29 &7.26 &7.29 &7.34 &7.18 \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & 3.92 &4.12 &3.94 &4.11 &3.65 \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & 4.76 &4.91 &4.77 &4.86 &4.56 \\ + &$^3B_1 (\Ryd; \pi \ra 3p)$ & 5.93 &6.00 &5.95 &6.09 &5.83 \\ + &$^3A_2 (\Ryd; \pi \ra 3s)$ & 6.08 &6.03 &6.09 &6.11 &5.97 \\ + Thiopropynal &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 2.03 &2.20 &2.05 &2.08 &1.86 \\ + &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 1.80 &1.84 &1.81 &1.74 &1.63 \\ + Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.72 &4.64 &4.73 &4.58 &4.83 \\ + &$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.75 &4.75 &4.74 &4.69 &4.99 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 4.78 &4.72 &4.78 &4.66 &4.95 \\ + &$^1A_2^\prime (\Val; \pi \ra \pis)$ & 5.75 &5.89 &5.78 &5.83 &5.78 \\ + &$^1A_1^\prime (\Val; \pi \ra \pis)$ & 7.24 &7.32 &7.24 &7.18 &6.78 \\ + &$^1E^\prime (\Ryd; n \ra 3s)$ & 7.32 &6.87 &7.35 &6.89 &7.68 \\ + &$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 7.78 &7.71 &7.79 & &\\ + &$^1E^\prime (\Val; \pi \ra \pis)$ & 7.94 &7.63 &7.92 &7.65 &7.88 \\ + &$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.33 &4.32 &4.33 &4.29 &4.35 \\ + &$^3E^{\prime\prime} (\Val; n \ra \pis)$ & 4.51 &4.46 &4.51 &4.42 &4.59 \\ + &$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.73 &4.65 &4.75 &4.59 &4.53 \\ + &$^3A_1^\prime (\Val; \pi \ra \pis)$ & 4.85 &5.12 &4.88 &5.10 &4.97 \\ + &$^3E^\prime (\Val; \pi \ra \pis)$ & 5.59 &5.88 &5.61 &5.82 &5.32 \\ + &$^3A_2^\prime (\Val; (\pi \ra \pis)$ & 6.62 &6.76 &6.63 &6.63 &6.27 \\ + Water & $^1B_1 (\Ryd; n \ra 3s)$ &7.62 &7.23 &7.65 &7.18 &7.84 \\ + & $^1A_2 (\Ryd; n \ra 3p)$ &9.41 &8.89 &9.43 &8.84 &9.63 \\ + & $^1A_1 (\Ryd; n \ra 3s)$ &9.99 &9.58 &10.00 &9.52 &10.22 \\ + & $^3B_1 (\Ryd; n \ra 3s)$ &7.25 &6.91 &7.28 &6.86 &7.41 \\ + & $^3A_2 (\Ryd; n \ra 3p)$ &9.24 &8.77 &9.26 &8.72 &9.43 \\ + & $^3A_1 (\Ryd; n \ra 3s)$ &9.54 &9.20 &9.56 &9.15 &9.70 \\ + \end{tabular} \ No newline at end of file