mirror of
https://github.com/LCPQ/QUESTDB_website.git
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66 lines
7.1 KiB
TeX
66 lines
7.1 KiB
TeX
\newcommand{\DZ}{cc-pVDZ}
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\newcommand{\TZ}{cc-pVTZ}
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\newcommand{\QZ}{cc-pVQZ}
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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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\begin{dfbOptions}
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\format{CT1}
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\initialState[Dipeptide]{^1A^\prime}
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\initialState[$\beta$-Dipeptide]{^1A^\prime}
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\excludecolumns{2,3,4,16,18,19,21}
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\set{QUEST#6}{0}
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\geometry{CC3}{cc-pVTZ}
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\geometry[Dimethylaminobenzonitrile]{CCSD(T)}{cc-pVTZ}
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\geometry[Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Dipeptide]{MP2}{6-31G*}
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\geometry[$\beta$-Dipeptide]{MP2}{6-31G*}
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\geometry[Hydrogen Chloride]{CC3}{aug-cc-pVTZ}
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\geometry[Nitrodimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Nitropyridine]{CCSD(T)}{cc-pVTZ}
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\geometry[N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted Dimethylaniline]{CCSD(T)}{cc-pVTZ}
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\geometry[Twisted N-Phenylpyrrole]{CCSD(T)}{cc-pVTZ}
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\end{dfbOptions}
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\begin{tabular}
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& & \multicolumn{3}{c}{{\TZ}} & \multicolumn{4}{c}{{\DZ}} & \multicolumn{4}{c}{{\TZ}} & \multicolumn{3}{c}{{\AVTZ}} & \multicolumn{2}{c}{{\AVQZ}} & \multicolumn{4}{c}{Litt.} \\
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Molecule & State &$d^{\text{CT}}_{\text{CAM}}$&$r^{\text{eh}}_{\text{ADC}}$ &$r^{\text{eh}}_{\text{BSE}}$
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& CCSD & CCSDT-3 & CC3 & CCSDT & CCSD & CCSDT-3 & CC3 & TBE & CCSD& CCSDT-3& TBE &$\Delta\Delta E^{\text{CC2}}_{\text{AQZ}} $ & TBE & Th. & Th. & Exp. & Exp.\\
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Aminobenzonitrile & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.15 & 1.01 & 2.05 & 5.53 & 5.43 & 5.39 & 5.39 & 5.41 & 5.30 & 5.25 & 5.26 & 5.23 & 5.13 & 5.09 & 0.00 & 5.09 & 4.98$^a$& 5.13$^b$& 4.76$^c$ &\\
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Aniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.83 & 1.91 & 6.16 & 6.08 & 6.04 & 6.05 & 5.99 & 5.90 & 5.86 & 5.87 & 5.60 & 5.53 & 5.50 & -0.02 & 5.48 & 5.42$^d$& 5.34$^e$& 5.39$^f$& \\
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Azulene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.16 & 1.06 & 2.36 & 4.12 & 4.01 & 3.98 & 3.99 & 4.02 & 3.92 & 3.88 & 3.89 & 3.97 & & 3.85 & 0.00 & 3.84 & 3.81$^g$& 3.46$^h$& 3.56$^i$& 3.57$^j$\\
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& 2 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.02 & 0.95 & 2.43 & 4.89 & 4.68 & 4.60 & 4.62 & 4.82 & 4.61 & 4.52 & 4.55 & 4.78 & & 4.50 & -0.01 & 4.49 & 4.15$^g$& 4.13$^h$& 4.23$^k$ &\\
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Benzonitrile & 1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$)
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& 1.17 & 1.18 & 1.73 & 7.48 & 7.31 & 7.25 & 7.27 & 7.33 & 7.15 & 7.08 & 7.10 & 7.28 & 7.10 & 7.05 & 0.00 & 7.05 & 7.37$^a$ &&&\\
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Benzothiadiazole & 1 $B_2$ ($\pi \rightarrow \pi^\star$)& 1.41 & 1.24 & 2.30 & 4.82 & 4.59 & 4.50 & 4.56 & 4.63 & 4.40 & 4.30 & 4.37 & 4.56 & 4.32 & 4.29 & -0.01 & 4.28 & & & 3.52$^l$ &\\
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Dimethylaminobenzonitrile
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.48 & 1.44 & 2.15 & 5.20 & 5.10 & 5.05 & 5.06 & 5.10 & 4.99 & 4.93 & 4.94 & 5.02 & & 4.86 & 0.00 & 4.86 & 4.90$^m$& 4.94$^n$& 4.57$^o$& \\
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Dimethylaniline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.13 & 0.98 & 2.20 & 4.74 & 4.63 & 4.59 & 4.58 & 4.66 & 4.53 & 4.48 & 4.47 & 4.58 & & 4.39 & 0.00 & 4.40 & 4.30$^p$& 4.48$^q$& 4.30$^r$ &\\
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.25 & 1.22 & 2.02 & 5.81 & 5.73 & 5.68 & 5.69 & 5.68 & 5.58 & 5.53 & 5.54 & 5.54 & & 5.40 & 0.00 & 5.40 & 5.06$^p$& & 5.16$^r$ &\\
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Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) & 2.17 & 3.62 & 3.35 & 9.07 & 8.53 & 8.28 & 8.39 & 8.92 & 8.31 & 8.04 & 8.15 & & & & & & 8.07$^s$ & 8.33$^t$ &&\\
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$\beta$-Dipeptide & 7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$)& 2.36 & 3.16 & 3.11 & 9.13 & 8.85 & 8.72 & 8.77 & 8.90 & 8.59 & & 8.51$^u$& & & & & & 7.99$^s$ & 8.59$^t$&&\\
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& 10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) & 2.29 & 4.35 & 3.22 & 9.83 & 9.32 & 9.08 & 9.20 & 9.58 & 9.02 & & 8.90$^u$& & & & & & 9.13$^s$ & 9.08$^t$&&\\
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Hydrogen Chloride & 1 $\Pi$ ($n \rightarrow \sigma^\star$) & 1.05 & 0.95 & 1.66 & 8.29 & 8.24 & 8.23 & 8.23 & 8.18 & 8.12 & 8.11 & 8.10$^v$& 7.91& 7.85 & 7.84$^v$& & 7.88$^w$& 7.86$^x$& 8.23$^y$ & &\\
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Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.02 & 2.08 & 2.27 & 4.96 & 4.79 & 4.70 & 4.76 & 4.80 & 4.61 & 4.51 & 4.57 & 4.63 & & 4.40 & -0.01 & 4.39 & 4.54$^t$& 4.30$^{z}$&&\\
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Nitrobenzene & 2 $A_1$ ($\pi \rightarrow \pi^\star$) & 1.66 & 1.51 & 2.07 & 6.00 & 5.84 & 5.78 & 5.83 & 5.77 & 5.59 & 5.52 & 5.57 & 5.62 & 5.43 & 5.41 & -0.01& 5.39& 4.99$^{aa}$& 5.27$^{ab}$& 4.62$^{ac}$& 5.11$^{ad}$\\
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Nitrodimethylaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.18 & 2.41 & 2.37 & 4.68 & 4.51 & 4.42 & 4.48 & 4.53 & 4.33 & 4.22 & 4.28 & 4.39 & & 4.14 & -0.01 & 4.13 & & & 3.89$^{ae}$&\\
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Nitropyridine N-Oxide & 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.70 & 1.97 & 2.07 & 4.60 & 4.39 & 4.28 & & 4.46 & 4.24 & 4.13 & 4.24$^{af}$& 4.32& 4.10 & 4.10 & 0.00 & 4.10 & 4.32$^{ag}$ & & 3.80$^{ah}$&\\
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N-Phenylpyrrole & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.11 & 2.13 & 2.07 & 6.02 & 5.77 & 5.67 & 5.70 & 5.84 & 5.60 & 5.50 & 5.53 & 5.63 & & 5.32 & 0.00 & 5.32 & 5.52$^t$& 5.21$^{ai}$ &&\\
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& 3 $A_1$ ($\pi \rightarrow \pi^\star$) & 2.28 & 3.54 & 3.54 & 6.72 & 6.33 & 6.17 & 6.24 & 6.52 & 6.14 & 5.97 & 6.04 & 6.34 & & 5.85 & 0.00 & 5.86 & 6.07$^t$& 5.69$^{ai}$& &\\
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Phthalazine & 1 $A_2$ ($n \rightarrow \pi^\star$) & 1.11 & 1.87 & 2.00 & 4.24 & 4.05 & 3.92 & 3.95 & 4.26 & 4.03 & 3.89 & 3.93 & 4.25 & 4.01 & 3.91 & 0.01 & 3.91 & 3.74$^{aj}$& 3.68$^{ak}$ & 3.61$^{al}$& 3.01$^{am}$ \\
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& 1 $B_1$ ($n \rightarrow \pi^\star$) & 1.13 & 1.87 & 1.86 & 4.67 & 4.49 & 4.38 & 4.40 & 4.64 & 4.43 & 4.32 & 4.34 & 4.61 & 4.40 & 4.31 & 0.00 & 4.31 & 4.20$^{aj}$& 4.12$^{ak}$ & 3.91$^{al}$& 3.72$^{am}$ \\
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Quinoxaline & 1 $B_2$ ($\pi \rightarrow \pi^\star$) & 1.51 & 1.76 & 2.42 & 5.20 & 4.99 & 4.90 & 4.95 & 5.00 & 4.79 & 4.69 & 4.74 & 4.91 & 4.69 & 4.64 & -0.01& 4.63 & 4.45$^{aj}$& 4.20$^{ak}$& 4.34$^{al}$& 3.96$^{an}$\\
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& 3 $A_1$ ($\pi \rightarrow \pi^\star$)& 1.12 & 0.97 & 2.18 & 6.13 & 5.97 & 5.90 & 5.89 & 6.01 & 5.84 & 5.76 & 5.75 & 5.91 & 5.75 & 5.66 & -0.01 & 5.65 & & & 5.36$^{al}$& 5.36$^{an}$ \\
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& 2 $B_1$ ($n \rightarrow \pi^\star$) & 1.21 & 1.85 & 2.30 & 6.94 & 6.59 & 6.39 & 6.46 & 6.87 & 6.48 & 6.26 & 6.33 & 6.73 & 6.36 & 6.21 & 0.01 & 6.22 & & & & \\
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Twisted DMABN & 1 $A_2$($n \rightarrow \pi^\star$) & 1.99 & 2.69 & 2.64 & 4.43 & 4.31 & 4.23 & 4.24 & 4.41 & 4.25 & 4.15 & 4.17 & 4.35 & & 4.11 & 0.01 & 4.12 & 4.25$^{ao}$&&& \\
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& 1 $B_1$($n \rightarrow \pi^\star$) & 1.74 & 2.60 & 2.17 & 5.27 & 5.07 & 4.95 & 4.98 & 5.19 & 4.95 & 4.81 & 4.84 & 5.09 & & 4.74 & 0.01 & 4.75 & 5.09$^{ao}$& &&\\
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Twisted PP & 2 $B_2$ ($\pi \rightarrow \pi^\star$)& 2.33 & 3.32 & 3.51 & 6.19 & 5.91 & 5.79 & 5.85 & 6.10 & 5.80 & 5.67 & 5.73 & 5.95 & & 5.58 & 0.00 & 5.58 & 5.79$^{ao}$& 5.35$^{ap}$ &&\\
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& 2 $A_1$ ($\pi \rightarrow \pi^\star$)& 2.38 & 3.32 & 2.96 & 6.37 & 6.09 & 5.97 & 6.03 & 6.18 & 5.89 & 5.76 & 5.82 & 6.00 & & 5.64 & 0.00 & 5.65 & & 5.45$^{ap}$ &&\\
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& 1 $A_2$ ($\pi \rightarrow \pi^\star$)& 2.32 & 3.27 & 3.07 & 6.41 & 6.21 & 6.11 & 6.14 & 6.35 & 6.12 & 6.01 & 6.04 & 6.26 & & 5.95 & 0.01 & 5.95 & & 5.89$^{ap}$ &&\\
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& 1 $B_1$ ($\pi \rightarrow \pi^\star$)& 2.37 & 3.37 & 3.15 & 6.78 & 6.54 & 6.42 & 6.46 & 6.61 & 6.36 & 6.24 & 6.28 & 6.50 & & 6.16 & 0.01 & 6.17 & 6.31$^{ao}$ & &&\\
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\end{tabular} |