2020-04-30 15:38:30 +02:00
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\newcommand{\Pop}{6-31+G(d)}
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\newcommand{\AVDZ}{aug-cc-pVDZ}
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\newcommand{\AVTZ}{aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\newcommand{\AVFZ}{aug-cc-pV5Z}
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\newcommand{\Td}{\%T_1}
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2020-06-24 14:50:55 +02:00
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\begin{dfbOptions}
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\format{exoticcolumn}
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2020-06-25 16:46:33 +02:00
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\initialState[\ce{CClF}]{^1A^\prime}
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\initialState[Formylfluoride]{^1A^\prime}
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\initialState[\ce{HCCl}]{^1A^\prime}
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\initialState[\ce{HCF}]{^1A^\prime}
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\initialState[\ce{HCP}]{^1\Sigma^+}
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\initialState[\ce{HPO}]{^1A^\prime}
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\initialState[\ce{HPS}]{^1A^\prime}
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\initialState[\ce{HSiF}]{^1A^\prime}
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2020-06-24 14:50:55 +02:00
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\end{dfbOptions}
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2020-04-30 15:38:30 +02:00
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\begin{tabular}
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& &\multicolumn{3}{c}{\AVTZ} & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ} \\
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& & $f$ [CC3] &$\Td$ [TBE(FC)] & TBE(FC) & TBE &CC3 & CCSDT & CCSDTQ & CCSDTQP & CC3 & CCSDT & CCSDTQ & FCI &CC3 & CCSDT & CCSDTQ & FCI \\
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Carbonylfluoride& $^1A_2$ & &91.1&7.31$^a$ &7.31 &7.33 &7.30 & & &7.34 &7.31 & &7.30$\pm$0.04 &7.31 &7.28 & &7.32$\pm$0.05\\
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& $^3A_2$ & &97.8&7.06$^b$ &7.07 &7.03 &7.00 & & &7.05 &7.02 & &7.08$\pm$0.01 &7.03 &7.00 & &7.04$\pm$0.10 \\
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\ce{CCl2} & $^1B_1$ &0.002 &93.7&2.59$^b$ &2.57 &2.71 &2.70 &2.70 & &2.69 &2.69 & &2.68$\pm$0.02 &2.61 &2.60 & & \\
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& $^1A_2$ & &88.3&4.40$^b$ &4.41 &4.46 &4.44 &4.47 & &4.40 &4.39 & &4.46$\pm$0.01 &4.35 &4.33 & &\\
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& $^3B_1$ & &98.6&1.22$^b$ &1.23 &1.10 &1.09 &1.11 & &1.20 &1.19 & &1.22$\pm$0.03 &1.20 &1.19 & &1.22$\pm$0.05 \\
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& $^3A_2$ & &96.1&4.31$^b$ &4.32 &4.41 &4.38 &4.42 & &4.34 &4.31 & &4.36$\pm$0.01 &4.28 &4.26 & & \\
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\ce{CClF} & $^1A^{\prime\prime}$ &0.007 &93.9&3.55$^b$ &3.54 &3.66 &3.66 &3.66 & &3.63 &3.62 & &3.62$\pm$0.01 &3.56 &3.55 & &3.63$\pm$0.06 \\
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\ce{CF2} & $^1B_1$ &0.034 &94.7&5.09 &5.07 &5.18 &5.18 &5.18 & &5.12 &5.11 &5.11 &5.12$\pm$0.00 &5.07 &5.06 & &5.09$\pm$0.01 \\
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& $^3B_1$ & &99.1&2.77 &2.78 &2.71 &2.70 &2.71 & &2.71 &2.70 &2.71 &2.71$\pm$0.01 &2.76 &2.75 & &2.77$\pm$0.01 \\
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Difluorodiazirine&$^1B_1$ &0.002 &93.1&3.74$^c$ &3.73$^d$&3.83 &3.83 & & &3.80 &3.80 & & &3.74 &3.74&&\\
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&$^1A_2$ & &91.4&7.00$^c$ &6.98$^d$&7.13 &7.11 & & &7.11 &7.08 & & &7.02 &7.00&&\\
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&$^1B_2$ &0.026 &93.3&8.52$^c$ &8.54$^d$&8.51 &8.52 & & &8.45 &8.46 & & &8.50 &8.52&&\\
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&$^3B_1$ & &98.2&3.03$^e$ &3.03$^d$&3.09 &3.09 & & &3.06 &3.06 & & &3.03 &&&\\
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&$^3B_2$ & &98.9&5.44$^e$ &5.46$^d$&5.48 &5.48 & & &5.47 &5.46 & & &5.45 &&&\\
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&$^3B_1$ & &98.4&5.80$^e$ &5.81$^d$&5.86 &5.85 & & &5.83 &5.82 & & &5.81 &&&\\
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Formylfluoride & $^1A^{\prime\prime}$ &0.001 &91.2&5.96$^b$ &5.97 &6.09 &6.06 &6.07 & &6.03 &6.00 & &6.00$\pm$0.03 &5.99 &5.96 & &\\
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& $^3A^{\prime\prime}$ & &97.9&5.73$^b$ &5.75 &5.72 &5.70 &5.71 & &5.65 &5.62 & &5.65$\pm$0.01 &5.62 &5.60 & &\\
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\ce{HCCl} & $^1A^{\prime\prime}$ &0.003 &94.5&1.98 &1.97 &2.05 &2.04 &2.05 &2.05 &2.02 &2.02 &2.02 &2.04$\pm$0.01 &1.97 &1.97 & &1.98$\pm$0.00\\
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\ce{HCF} &$^1A^{\prime\prime}$ &0.006 &95.4&2.49 &2.49 &2.58 &2.57 &2.58 &2.58 &2.53 &2.53 &2.53 &2.54$\pm$0.00 &2.49 &2.49 & &2.49$\pm$0.02\\
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\ce{HCP} & $^1\Sigma^-$ & &94.9&4.84 &4.81 &5.19 &5.19 &5.18 &5.18 &5.06 &5.05 &5.04 &5.04$\pm$0.00 &4.85 &4.85 &4.84 &4.84$\pm$0.00\\
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& $^1\Delta$ & &94.0&5.15 &5.10 &5.48 &5.48 &5.48 &5.48 &5.33 &5.33 &5.32 &5.32$\pm$0.00 &5.15 &5.15 & &5.15$\pm$0.00\\
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& $^3\Sigma^+$& &98.9&3.47 &3.49 &3.44 &3.45 &3.46 &3.46 &3.47 &3.47 &3.49 &3.49$\pm$0.00 &3.45 &3.45 &3.46 &3.47$\pm$0.00\\
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& $^3\Delta$ & &98.8&4.22 &4.20 &4.40 &4.39 &4.39 &4.39 &4.35 &4.34 &4.34 &4.34$\pm$0.00 &4.22 &4.21 &4.21 &4.22$\pm$0.00\\
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\ce{HPO} & $^1A^{\prime\prime}$ &0.003 &90.9&2.47 &2.49 &2.49 &2.47 &2.48 &2.48 &2.47 &2.45 &2.46 &2.46$\pm$0.00 &2.46 &2.46 & &2.47$\pm$0.00\\
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\ce{HPS} & $^1A^{\prime\prime}$ &0.001 &90.3&1.59 &1.61 &1.57 &1.55 &1.56 &1.56 &1.60 &1.59 &1.59 &1.60$\pm$0.00 &1.59 &1.58 & &1.59$\pm$0.00\\
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\ce{HSiF} & $^1A^{\prime\prime}$ &0.024 &93.1&3.05 &3.05 &3.09 &3.08 &3.08 &3.08 &3.08 &3.07 &3.07 &3.06$\pm$0.00 &3.07 &3.06 & &3.05$\pm$0.00\\
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\ce{SiCl2} &$^1B_1$ &0.031 &92.1&3.91$^b$ &3.93 &3.94 &3.94 &3.94 & &3.93 &3.92 & &3.95$\pm$0.02 &3.90 &3.88 & &3.88$\pm$0.03\\
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&$^3B_1$ & &98.7&2.48$^f$ &2.50 &2.39 &2.39 &2.40 & &2.45 &2.44 & &2.47$\pm$0.05 &2.48 &2.47 & &2.49$\pm$0.04\\
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Silylidene &$^1A_2$ & &92.3&2.11 &2.12 &2.14 &2.11 &2.10 &2.10 &2.18 &2.15 &2.14 &2.14$\pm$0.00 &2.15 &2.13 &2.12 &2.11$\pm$0.01\\
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&$^1B_2$ &0.033 &88.0&3.78 &3.80 &3.88 &3.87 &3.88 &3.88 &3.81 &3.80 &3.80 &3.79$\pm$0.01 &3.78 &3.78 &3.78 &3.78$\pm$0.01\\
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\end{tabular}
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