2020-04-30 15:38:30 +02:00
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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{\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{\DAVTZ}{d-aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\newcommand{\ACVQZ}{aug-cc-pCVQZ}
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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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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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& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
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2020-09-09 11:32:12 +02:00
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& &CC3 & CC3 & CC3 & CC3 & CC3(SC) & CC3(Full) & CC3(Full) & CC3 \\
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2020-04-30 15:38:30 +02:00
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Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
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& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
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\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
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& $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\
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& $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\
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& $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\
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\ce{CClF} & $^1A^{\prime\prime}$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\
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\ce{CF2} & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\
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& $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\
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Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\
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&$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\
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&$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\
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&$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\
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&$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\
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&$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\
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Formylfluoride & $^1A^{\prime\prime}$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\
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& $^3A^{\prime\prime}$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\
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\ce{HCCl} & $^1A^{\prime\prime}$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\
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\ce{HCF} &$^1A^{\prime\prime}$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\
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\ce{HCP} & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\
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& $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\
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& $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\
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& $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\
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\ce{HPO} & $^1A^{\prime\prime}$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\
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\ce{HPS} & $^1A^{\prime\prime}$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\
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\ce{HSiF} & $^1A^{\prime\prime}$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\
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\ce{SiCl2} &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\
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&$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\
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Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\
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&$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\
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\end{tabular}
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