Moar results
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@ -369,6 +369,70 @@ The FC density-based correction is used consistently with the FC approximation i
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& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
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& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
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\\
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\\
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\hline
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\hline
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Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02
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& -0.04 & -0.02 & 0.00
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& -0.07 & -0.03 & 0.00
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& -0.07 & -0.03 & 0.00
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\\
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& $1\,^{1}A_{1} \ra 1\,^{1}E$ & Ryd. & 8.21 & -0.13 & -0.05 & 0.01
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& 0.01 & 0.00 & 0.04
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& -0.03 & -0.01 & 0.03
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& -0.03 & 0.00 & 0.03
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\\
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& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49
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& 1.17 & 0.73 & 0.75
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& 1.13 & 0.72 & 0.74
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& 1.13 & 0.71 & 0.78
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\\
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& $1\,^{1}A_{1} \ra 2\,^{1}A_{2}$ & Ryd. & 8.65 & 1.22 & 0.77 & 0.60
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& 1.17 & 0.73 & 0.75
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& 1.13 & 0.72 & 0.74
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& 1.13 & 0.71 & 0.78
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\\
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& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 9.19 & -0.18 & -0.06 & -0.02
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& 1.36 & 0.83 & 0.63
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& 1.33 & 0.81 & 0.62
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& 1.32 & 0.81 & 0.61
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\\
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\\
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Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00
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& 0.02 & -0.02 & -0.02
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& 0.13 & 0.02 & 0.00
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& 0.15 & 0.03 & 0.00
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\\
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& $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00
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& 0.02 & -0.03 & -0.02
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& 0.09 & 0.01 & 0.00
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& 0.11 & 0.02 & 0.00
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\\
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\\
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Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02
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& 0.13 & 0.06 & 0.06
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& 0.11 & 0.04 & 0.05
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& 0.10 & 0.05 & 0.06
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\\
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\\
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Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.00 & 0.08 & 0.05
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& 0.15 & 0.12 & 0.07
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& 0.14 & 0.11 & 0.07
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& 0.14 & 0.11 & 0.07
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\\
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& $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & 0.00 & -0.05 & 0.00
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& -0.12 & 0.01 & 0.03
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& -0.14 & 0.00 & 0.03
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& -0.14 & 0.01 & 0.03
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.01 & 0.07 & 0.05
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& 0.18 & 0.12 & 0.08
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& 0.20 & 0.13 & 0.08
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& 0.19 & 0.13 & 0.08
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.04 & -0.05 & -0.01
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& 0.07 & 0.02 & 0.03
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& 0.09 & 0.03 & 0.03
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& 0.07 & 0.04 & 0.04
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\\
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\\
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Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02
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Water & $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 7.70 & -0.17 & -0.07 & -0.02
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& 0.01 & 0.00 & 0.02
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& 0.01 & 0.00 & 0.02
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& -0.02 & -0.01 & 0.00
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& -0.02 & -0.01 & 0.00
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@ -398,63 +462,9 @@ The FC density-based correction is used consistently with the FC approximation i
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& 0.07 & 0.02 & 0.03
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& 0.07 & 0.02 & 0.03
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& 0.09 & 0.03 & 0.03
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& 0.09 & 0.03 & 0.03
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& 0.06 & 0.03 & 0.04
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& 0.06 & 0.03 & 0.04
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\\
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\\
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Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00
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& 0.02 & -0.02 & -0.02
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& 0.13 & 0.02 & 0.00
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& 0.15 & 0.03 & 0.00
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\\
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& $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00
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& 0.02 & -0.03 & -0.02
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& 0.09 & 0.01 & 0.00
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& 0.11 & 0.02 & 0.00
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\\
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\\
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Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.19 & 0.08 & 0.05
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& 0.34 & 0.12 & 0.07
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& 0.33 & 0.11 & 0.07
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& 0.33 & 0.11 & 0.07
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\\
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& $1\,^{1}A_1 \ra 1\,^{1}B_1$ & Ryd. & 6.29 & -0.19 & -0.05 & 0.00
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& -0.12 & 0.01 & 0.03
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& -0.14 & 0.00 & 0.03
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& -0.14 & 0.01 & 0.03
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}A_2$ & Ryd. & 5.74 & 0.16 & 0.07 & 0.05
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& 0.33 & 0.12 & 0.08
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& 0.35 & 0.13 & 0.08
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& 0.34 & 0.34 & 0.08
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\\
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& $1\,^{1}A_1 \ra 1\,^{3}B_1$ & Ryd. & 5.94 & -0.19 & -0.05 & -0.01
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& -0.08 & 0.02 & 0.03
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& -0.06 & 0.03 & 0.03
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& -0.08 & 0.04 & 0.04
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\\
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\\
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Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02
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& -0.04 & -0.02 & 0.00
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& -0.07 & -0.03 & 0.00
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& -0.07 & -0.03 & 0.00
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\\
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& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49
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& 1.17 & 0.73 & 0.75
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& 1.13 & 0.72 & 0.74
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& 1.13 & 0.71 & 0.78
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\\
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& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 6.37 & -0.18 & -0.06 & -0.02
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& -0.03 & 0.00 & 0.03
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& -0.07 & 0.02 & 0.00
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& -0.07 & -0.01 & 0.00
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\\
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\\
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Hydrogen chloride& ${}^1\Sigma \ra {}^1\Pi$ & CT\fnm[2] & 7.86 & -0.04 & -0.02 & 0.02
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& 0.13 & 0.06 & 0.06
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& 0.11 & 0.04 & 0.05
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& 0.10 & 0.05 & 0.06
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\end{tabular}
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\end{tabular}
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\end{ruledtabular}
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\end{ruledtabular}
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\fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\pis,\pis)$ character.}
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\fnt[1]{Doubly-excited states of $(\pi,\pi) \ra (\si,\si)$ character.}
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\fnt[2]{CT stands for charge transfer.}
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\fnt[2]{CT stands for charge transfer.}
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\end{table*}
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\end{table*}
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\end{squeezetable}
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\end{squeezetable}
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@ -488,9 +498,9 @@ The FC density-based correction is used consistently with the FC approximation i
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& 0.11 & 0.00
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& 0.11 & 0.00
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\\
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\\
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & Val. & 7.44 & 0.07 & 0.00
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & Val. & 7.44 & 0.07 & 0.00
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& 0.04 &
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& 0.04 & -0.01
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& 0.12 &
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& 0.12 & 0.02
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& 0.11 &
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& 0.11 & 0.02
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\\
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\\
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & Val. & 5.56 & -0.06 & -0.03
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & Val. & 5.56 & -0.06 & -0.03
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& 0.07 & 0.02
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& 0.07 & 0.02
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@ -498,9 +508,9 @@ The FC density-based correction is used consistently with the FC approximation i
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& 0.02 & 0.00
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& 0.02 & 0.00
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\\
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\\
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00
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& 0.10 &
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& 0.10 & 0.02
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& 0.14 &
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& 0.14 & 0.03
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& 0.12 &
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& 0.12 & 0.03
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\\
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\\
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01
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& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01
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& & 0.00
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& & 0.00
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@ -509,24 +519,34 @@ The FC density-based correction is used consistently with the FC approximation i
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\\
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\\
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\\
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\\
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Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43 & -0.12 & -0.04
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Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43 & -0.12 & -0.04
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& -0.05 & -0.01
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& -0.05 & -0.01
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& -0.04 & -0.01
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& -0.04 & -0.01
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& -0.02 & 0.00
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& -0.02 & 0.00
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\\
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\\
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& $1\,^{1}A_{1g} \ra 1\,^{1}B_{1u}$ & Val. & 7.92 & 0.01 & 0.01
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& $1\,^{1}A_{1g} \ra 1\,^{1}B_{1u}$ & Val. & 7.92 & 0.01 & 0.01
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& 0.00 & 0.00
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& 0.00 & 0.00
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& 0.06 & 0.03
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& 0.06 & 0.03
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& 0.06 & 0.03
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& 0.06 & 0.03
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\\
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\\
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& $1\,^{1}A_{1g} \ra 1\,^{1}B_{1g}$ & Ryd. & 8.10 & -0.1 & -0.02
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& $1\,^{1}A_{1g} \ra 1\,^{1}B_{1g}$ & Ryd. & 8.10 & -0.1 & -0.02
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& -0.03 & 0.00
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& -0.03 & 0.00
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& -0.02 & 0.00
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& -0.02 & 0.00
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& 0.00 & 0.01
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& 0.00 & 0.01
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\\
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\\
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& $1\,^{1}A_{1g} \ra 1\,^{3}B_{1u}$ & Val. & 4.54 & 0.01 & 0.00
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& $1\,^{1}A_{1g} \ra 1\,^{3}B_{1u}$ & Val. & 4.54 & 0.01 & 0.00
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& 0.07 & 0.03
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& 0.07 & 0.03
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& 0.10 & 0.04
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& 0.10 & 0.04
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& 0.08 & 0.04
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& 0.08 & 0.04
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\\
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& $1\,^{1}A_{1g} \ra 1\,^{3}B_{3u}$ & Val. & 7.28 & -0.12 & -0.04
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& -0.03 & 0.00
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& 0.00 & 0.00
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& 0.00 & 0.02
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\\
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& $1\,^{1}A_{1g} \ra 1\,^{3}B_{1g}$ & Val. & 8.00 & -0.07 & -0.01
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& 0.01 & 0.03
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& 0.04 & 0.03
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& 0.05 & 0.04
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\\
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\\
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\\
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\\
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Formaldehyde& $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Val. & 3.97 & 0.02 & 0.01
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Formaldehyde& $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Val. & 3.97 & 0.02 & 0.01
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