2020-06-24 14:50:55 +02:00
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\begin{dfbOptions}
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\format{Column}
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2020-06-25 16:46:33 +02:00
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\initialState[Acetaldehyde]{^1A^\prime}
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\initialState[Acetylene]{^1\Sigma_g}
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\initialState[Carbon monoxide]{^1\Sigma^+}
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\initialState[Dinitrogen]{^1\Sigma_g}
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\initialState[Ethylene]{^1A_g}
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\initialState[Formamide]{^1A^\prime}
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\initialState[Hydrogen chloride]{^1\Sigma^+}
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\initialState[Methanimine]{^1A^\prime}
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\initialState[Nitrosomethane]{^1A^\prime}
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2020-06-24 14:50:55 +02:00
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\end{dfbOptions}
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2020-02-19 17:13:04 +01:00
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\begin{tabular}
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& \multicolumn{14}{c}{aug-cc-pVTZ}\\
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Compound & State & TBE(FC) & CIS(D) & CIS(D∞) & CC2 & STEOM-CCSD & CCSD & CCSDR(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\
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Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &4.31 &4.36 &4.24 &4.41 &4.25 &4.36 &4.31 &4.32 &4.31 &4.29 & &4.24 &4.29 \\
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&$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &3.97 &3.96 &3.83 &3.98 &3.95 &3.95 & & &3.95 &3.94 & &3.83 &3.89 \\
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Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.10 & 7.28 &7.24 &7.26 &7.08 &7.15 &7.09 &7.09 &7.09 &7.09 &7.09$^a$&7.24 &6.72 \\
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&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.44 & 7.62 &7.56 &7.59 &7.42 &7.48 &7.43 &7.42 &7.42 &7.43 &7.43$^a$&7.56 &7.06 \\
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&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.53 & 5.79 &5.75 &5.76 &5.20 &5.45 & & &5.50 &5.51 &5.52$^a$&5.75 &5.24 \\
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&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.40 & 6.62 &6.57 &6.60 &6.13 &6.41 & & &6.40 &6.39 &6.39$^a$&6.57 &6.06 \\
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&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.08 & 7.31 &7.27 &7.29 &6.84 &7.12 & & &7.07 &7.08$^b$&7.08$^c$&7.27 &6.72 \\
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&$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.64 & 3.85 &3.78 &3.94 &3.65 &3.70 &3.66 &3.64 &3.64 &3.66 &3.64$^a$&3.78 &2.85 \\
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&$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.85 & 4.06 &3.99 &4.11 &3.85 &3.92 &3.85 &3.84 &3.84 &3.86 &3.85$^a$&3.99 &3.08 \\
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Ammonia &$^1A_2 (\mathrm{R};n \rightarrow 3s)$ &6.59 &6.37 &6.40 &6.39 &6.55 &6.60 &6.57 &6.58 &6.57 &6.57 &6.59 &6.40 &6.63 \\
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&$^1E (\mathrm{R};n \rightarrow 3p)$ &8.16 &7.86 &7.87 &7.85 &8.14 &8.15 &8.15 &8.15 &8.15 &8.14 &8.16 &7.87 &8.21 \\
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&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &9.33 &9.04 &9.05 &9.05 &9.33 &9.33 &9.32 &9.32 &9.32 &9.31 &9.34$^a$&9.05 &9.38 \\
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&$^1A_2 (\mathrm{R};n \rightarrow 4s)$ &9.96 &9.59 &9.67 &9.65 &9.98 &9.95 &9.94 &9.95 &9.95 &9.94 &9.96$^a$&9.67 &10.00 \\
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&$^3A_2 (\mathrm{R};n \rightarrow 3s)$ &6.31 &6.18 &6.16 &6.14 &6.31 &6.30 & & &6.29 &6.29 &6.30 &6.16 &6.31 \\
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2020-02-27 13:01:01 +01:00
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Carbon monoxide &$^1\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 8.49 &8.78 &8.69 &8.64 &8.55 &8.59 &8.52 &8.51 &8.49 &8.49 &8.48 &8.69 &8.24 \\
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2020-02-19 17:13:04 +01:00
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&$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.92 &10.13 &10.03 &10.30 &9.90 &9.99 &9.98 &9.98 &9.99 &9.94 &9.93 &10.03 &9.73 \\
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&$^1\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.06 &10.41 &10.30 &10.60 &10.07 &10.12 &10.12 &10.11 &10.12 &10.08 &10.07 &10.30 &9.82 \\
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&$^1\Sigma^+ (\mathrm{R})$ &10.95 &11.48 &11.32 &11.11 &11.14 &11.22 &10.99 &11.02 &10.94 &10.99 &10.96 &11.32 &10.79 \\
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&$^1\Sigma^+ (\mathrm{R})$ &11.52 &11.71 &11.83 &11.63 &11.75 &11.75 &11.53 &11.55 &11.49 &11.54 &11.52 &11.83 &11.33 \\
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&$^1\Pi (\mathrm{R})$ &11.72 &12.06 &12.03 &11.83 &12.00 &11.96 &11.73 &11.76 &11.69 &11.74 &11.72 &12.03 &11.56 \\
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&$^3\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 6.28 &6.51 &6.45 &6.42 &6.32 &6.36 & & &6.30 &6.30 &6.28 &6.45 &5.97 \\
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&$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ & 8.45 &8.63 &8.54 &8.72 &8.37 &8.34 & & &8.45 &8.42 &8.44 &8.54 &8.21 \\
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&$^3\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.27 &9.44 &9.33 &9.56 &9.21 &9.23 & & &9.30 &9.26 &9.26 &9.33 &9.03 \\
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&$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.80 &10.10 &10.01 &10.27 &9.83 &9.81 & & &9.82 & & &10.01 &9.53 \\
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&$^3\Sigma^+ (\mathrm{R})$ & 10.47 &10.98 &10.83 &10.60 &10.73 &10.71 & & &10.45 &10.50 &10.48 &10.83 &10.29 \\
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Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.68 &6.90 &6.75 &6.73 & &6.76 &6.68 &6.70 &6.68 &6.68 & &6.75 &6.56 \\
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&$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.79 &6.90 &6.86 &6.78 &6.94 &6.86 &6.73 &6.76 &6.73 &6.75 & &6.86 &6.56 \\
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&$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.38 &4.55 &4.45 &4.46 &4.36 &4.30 & & &4.34 &4.35$^b$& &4.45 &4.09 \\
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&$^3B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.45 &6.49 &6.45 &6.44 &6.57 &6.46 & & &6.40 &6.40$^b$& &6.45 &6.26 \\
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Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.14 &3.55 &3.34 &3.37 &3.20 &3.19 &3.12 &3.10 &3.07 &3.07 & &3.34 &2.74 \\
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&$^1B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.54 &5.65 &5.63 &5.53 &5.57 &5.57 &5.48 &5.47 &5.45 &5.48 & &5.63 &5.23 \\
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&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.90 &6.03 &5.97 &6.00 &5.75 &5.94 &5.87 &5.86 &5.84 &5.86 & &5.97 &5.48 \\
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&$^3A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &2.79 &3.21 &3.00 &3.08 &2.85 &3.19 & & &2.83 &2.82 & &3.01 &2.44 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.05 &4.28 &4.20 &4.25 &3.91 &3.95 & & &4.03 &4.02 & &4.20 &3.64 \\
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&$^3B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.35 &5.53 &5.50 &5.53 &5.43 &5.42 & & &5.31 &5.34 & &5.50 &5.08 \\
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&$^3A_1 (\mathrm{R};\pi \rightarrow 3p)$ &6.82 &7.37 &7.09 &7.04 & &6.85 & & &6.80 &6.80$^b$& &7.09 &6.36 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &0.71 &1.06 &0.80 &0.90 &0.88 &0.81 &0.73 &0.70 &0.68 &0.67 & &0.81 &0.24 \\
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Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &9.34 &9.66 &9.48 &9.44 &9.37 &9.41 &9.36 &9.35 &9.34 &9.33 &9.32 &9.48 &9.16 \\
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&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.88 &10.31 &10.26 &10.32 &10.09 &10.00 &9.90 &9.89 &9.88 &9.89 &9.88 &10.26 &9.33 \\
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&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.29 &10.85 &10.79 &10.86 &10.56 &10.44 &10.33 &10.31 &10.29 &10.30 &10.29$^a$&10.79 &9.74 \\
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&$^1\Sigma_g^+ (\mathrm{R})$ &12.98 &13.67 &12.99 &12.83 &13.13 &13.15 &13.04 &13.06 &13.01 &13.00 &12.97 &12.99 &13.01 \\
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&$^1\Pi_u (\mathrm{R})$ &13.03 &13.64 &13.33 &13.15 &13.43 &13.43 &13.28 &13.27 &13.22 &13.14 &13.09 &13.32 &12.98 \\
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&$^1\Sigma_u^+ (\mathrm{R})$ &13.09 &13.75 &13.07 &12.89 &13.22 &13.26 &13.14 &13.16 &13.12 &13.12 &13.09 &13.07 &13.09 \\
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&$^1\Pi_u (\mathrm{R})$ &13.46 &14.52 &13.99 &13.96 &13.73 &13.67 &13.52 & &13.49 &13.45 &13.42 &14.00 &13.40 \\
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&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.70 &8.20 &8.15 &8.19 &7.70 &7.66 & & &7.68 &7.69 &7.70 &8.15 &7.25 \\
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&$^3\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &8.01 &8.33 &8.20 &8.19 &8.16 &8.09 & & &8.04 &8.03 &8.02 &8.20 &7.77 \\
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&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &8.87 &9.30 &9.25 &9.30 &8.94 &8.91 & & &8.87 &8.87 &8.87 &9.25 &8.36 \\
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&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.66 &10.29 &10.23 &10.29 &9.90 &9.83 & & &9.68 &9.68 &9.66 &10.23 &9.14 \\
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Ethylene &$^1B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.39 &7.35 &7.34 &7.29 &7.42 &7.42 &7.35 &7.36 &7.35 &7.37 &7.38$^a$&7.34 &7.17 \\
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&$^1B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.93 &7.95 &7.92 &7.92 & &8.02 &7.89 &7.92 &7.91 &7.92 &7.91$^a$&7.91 &7.69 \\
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&$^1B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &8.08 &8.01 &7.99 &7.95 &8.10 &8.08 &8.02 &8.03 &8.03 &8.04 &8.05$^a$&7.99 &7.84 \\
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&$^3B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.54 &4.62 &4.59 &4.59 &4.36 &4.46 & & &4.53 &4.53 &4.53$^a$&4.59 &4.28 \\
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&$^3B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.23 &7.26 &7.23 &7.19 &7.31 &7.29 & & &7.24 &7.25 &7.25$^a$&7.23 &7.05 \\
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&$^3B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &7.98 &7.97 &7.95 &7.91 &8.08 &8.03 & & &7.98 &7.99 &7.99$^a$&7.95 &7.80 \\
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Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pi^\star)$ &3.98 &4.04 &3.92 &4.07 &3.91 &4.01 &3.97 &3.98 &3.97 &3.95 &3.96$^a$&3.92 &3.90 \\
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&$^1B_2 (\mathrm{R};n \rightarrow 3s)$ &7.23 &6.64 &6.50 &6.56 &7.19 &7.23 &7.18 &7.21 &7.18 &7.16 &7.21$^a$&6.50 &7.62 \\
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&$^1B_2 (\mathrm{R};n \rightarrow 3p)$ &8.13 &7.56 &7.53 &7.57 &8.05 &8.12 &8.08 &8.11 &8.07 &8.07 &8.11$^a$&7.53 &8.45 \\
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&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &8.23 &8.16 &7.47 &7.52 &8.18 &8.21 &8.17 &8.21 &8.18 &8.16 &8.21$^a$&7.47 &8.61 \\
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&$^1A_2 (\mathrm{R};n \rightarrow 3p)$ &8.67 &8.04 &7.99 &8.04 &8.68 &8.65 &8.63 &8.66 &8.64 &8.61 &8.66$^a$&7.99 &9.02 \\
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&$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &9.22 &9.38 &9.17 &9.32 &9.08 &9.28 &9.20 &9.20 &9.19 &9.17 &9.18$^a$&9.17 &9.17 \\
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&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.43 &9.08 &9.46 &9.54 & &9.67 &9.51 &9.51 &9.48 &9.49 &9.44$^a$&9.46 &9.05 \\
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&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.58 &3.58 &3.46 &3.59 &3.54 &3.56 & & &3.57 &3.56 &3.57$^a$&3.46 &3.48 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.06 &6.27 &6.20 &6.30 &5.89 &5.97 & & &6.05 &6.05 &6.06$^a$&6.20 &5.71 \\
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&$^3B_2 (\mathrm{R};n \rightarrow 3s)$ &7.06 &6.66 &6.39 &6.44 &7.07 &7.08 & & &7.03 &7.02 &7.07$^a$&6.39 &7.44 \\
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&$^3B_2 (\mathrm{R};n \rightarrow 3p)$ &7.94 &7.52 &7.41 &7.45 &7.98 &7.94 & & &7.92 &7.90 &7.94$^a$&7.41 &8.23 \\
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&$^3A_1 (\mathrm{R};n \rightarrow 3p)$ &8.10 &7.68 &7.40 &7.44 &8.15 &8.09 & & &8.08 &8.06 &8.11$^a$&7.40 &8.46 \\
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&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\
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Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\
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2020-03-10 14:21:21 +01:00
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&$^1A^\prime (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\
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&$^1A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\
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&$^1A^\prime (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\
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2020-02-19 17:13:04 +01:00
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&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\
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2020-03-10 14:21:21 +01:00
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&$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\
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2020-02-19 17:13:04 +01:00
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Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\
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Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\
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&$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\
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&$^3A_2 (\mathrm{R};n \rightarrow 4p)$ &5.81 &5.94 &5.91 &5.91 &5.96 &5.85 & & &5.82 &5.81 &5.81 &5.91 &5.67 \\
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&$^3B_1 (\mathrm{R};n \rightarrow 4s)$ &5.88 &5.99 &5.96 &5.94 &5.98 &5.92 & & &5.88 &5.88 &5.88 &5.96 &5.81 \\
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Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.86 &4.18 &4.11 &4.17 &3.84 &3.97 &3.92 &3.90 &3.88 &3.87 & &4.11 &3.67 \\
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&$^1B_1 (\mathrm{R};n \rightarrow 3s)$ &6.01 &6.09 &6.03 &5.94 &6.08 &6.09 &5.99 &5.99 &5.96 &5.99 & &6.03 &5.87 \\
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&$^1A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.18 &7.25 &7.18 &7.09 &7.29 &7.29 &7.19 &7.20 &7.16 &7.20 & &7.18 &7.07 \\
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&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.77 &4.00 &3.92 &3.98 &3.82 &3.83 & & &3.78 &3.78 & &3.92 &3.56 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.61 &5.79 &5.67 &5.72 &5.53 &5.55 & & &5.61 &5.60 & &5.67 &5.39 \\
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&$^3B_1 (\mathrm{R};n \rightarrow 3s)$ &5.79 &5.94 &5.85 &5.77 &5.91 &5.89 & & &5.76 &5.80 & &5.85 &5.67 \\
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&$^3A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.12 &7.24 &7.15 &7.06 &7.32 &7.25 & & &7.12 &7.17 & &7.15 &7.03 \\
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &1.00 &1.28 &1.20 &1.26 &1.03 &1.13 &1.06 &1.03 &1.00 &1.00 & &1.19 &0.67 \\
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Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\
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&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\
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Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\
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2020-03-10 14:21:21 +01:00
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&$^1A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\
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&$^1A^\prime (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\
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2020-02-19 17:13:04 +01:00
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&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\
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2020-03-10 14:21:21 +01:00
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&$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\
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2020-02-19 17:13:04 +01:00
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&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\
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2020-03-09 14:50:50 +01:00
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Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\
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2020-02-19 17:13:04 +01:00
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& $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\
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Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\
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&$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\
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&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.38 &6.65 &6.57 &6.71 &6.48 &6.63 &6.50 &6.51 &6.48 &6.47 &6.38$^a$&6.57 &5.98 \\
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&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &1.94 &1.94 &1.86 &1.94 &1.91 &1.95 & & &1.94 &1.93 &1.93$^a$&1.86 &1.77 \\
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&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 3.43 &3.49 &3.45 &3.48 &3.18 &3.28 & & &3.38 &3.38 &3.39$^a$&3.45 &3.07 \\
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&$^3B_2 (\mathrm{R};n \rightarrow 4s)$ &5.72 &5.78 &5.62 &5.64 &5.71 &5.76 & & &5.72 &5.71 &5.73$^a$&5.62 &5.71 \\
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&$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.95 &2.00 &1.92 &2.09 &1.92 &2.05 &1.97 &1.98 &1.97 &1.98 &1.96$^a$&1.92 &1.80 \\
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Water & $^1B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.62 &7.17 &7.18 &7.23 &7.56 &7.60 &7.60 &7.61 &7.65 &7.65 &7.62 &7.18 &7.84 \\
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& $^1A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.41 &8.92 &8.84 &8.89 &9.37 &9.36 &9.38 &9.38 &9.43 &9.42 &9.40 &8.84 &9.63 \\
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& $^1A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.99 &9.52 &9.52 &9.58 &9.92 &9.96 &9.96 &9.97 &10.00 &9.98 &9.98 &9.52 &10.22 \\
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& $^3B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.25 &6.92 &6.86 &6.91 &7.24 &7.20 & & &7.28 &7.28 &7.24 &6.86 &7.41 \\
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& $^3A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.24 &8.91 &8.72 &8.77 &9.21 &9.20 & & &9.26 &9.25 &9.23 &8.72 &9.43 \\
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& $^3A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.54 &9.30 &9.15 &9.20 &9.51 &9.49 & & &9.56 &9.54 &9.53 &9.15 &9.70 \\
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\end{tabular}
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