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64 lines
5.6 KiB
TeX
64 lines
5.6 KiB
TeX
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\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{CT2}
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\initialState[Dipeptide]{^1A^\prime}
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\initialState[$\beta$-Dipeptide]{^1A^\prime}
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\set{QUEST#6}{0}
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\geometry{CC3}{aug-cc-pVQZ}
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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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\defaultBasis{cc-pVQZ}
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\end{dfbOptions}
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\begin{tabular}
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Molecule & State &TBE &CIS(D) &EOM-MP2&SOPPA&RPA(D) &CC2 &CCSD &CCSD(T)(a)* &CCSDR(3) &CCSDT-3 &CC3 &ADC(2) &ADC(3) &ADC(2.5) & BSE@HF & BSE@PBE0 \\
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Aminobenzonitrile& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.26 &5.57 &5.61 &4.62 &5.21 &5.26 &5.41 &5.32 &5.31 &5.30 &5.25 &5.16 &5.09 &5.12 &5.22 &5.11 \\
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Aniline &2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.87 &6.19 &6.12 &5.27 &5.85 &5.86 &5.99 &5.91 &5.90 &5.90 &5.86 &5.79 &5.74 &5.76 &5.80 &5.64 \\
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Azulene &2 $A_1$ ($\pi \rightarrow \pi^\star$) &3.89 &4.14 &4.37 &3.27 &3.93 &3.94 &4.02 &3.98 &3.98 &3.92 &3.88 &3.86 &3.65 &3.75 &3.57 &3.45 \\
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&2 $B_2$ ($\pi \rightarrow \pi^\star$) &4.55 &4.78 &5.23 &4.05 &5.14 &4.69 &4.82 &4.69 &4.68 &4.61 &4.52 &4.67 &4.45 &4.56 &4.64 &4.40 \\
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Benzonitrile&1 $A_2$ ($\pi_{\text{CN}} \rightarrow \pi^\star$)
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&7.10 &7.85 &7.52 &6.76 &7.69 &7.32 &7.33 &7.17 &7.16 &7.15 &7.08 &7.28 &6.77 &7.03 &7.03 &6.58 \\
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Benzothiadiazole&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.37 &4.74 &5.03 &3.79 &4.37 &4.47 &4.63 &4.45 &4.44 &4.40 &4.30 &4.46 &4.04 &4.25 &4.16 &3.89 \\
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Dimethylaminobenzonitrile
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.94 &5.26 &5.33 &4.20 &4.92 &4.85 &5.10 &5.00 &4.99 &4.99 &4.93 &4.73 &4.87 &4.80 &4.97 &4.89 \\
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Dimethylaniline&1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.47 &4.67 &4.90 &3.92 &4.22 &4.49 &4.66 &4.54 &4.55 &4.53 &4.48 &4.47 &4.51 &4.49 &4.78 &4.56 \\
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.54 &5.95 &5.85 &4.85 &5.63 &5.44 &5.68 &5.59 &5.58 &5.58 &5.53 &5.35 &5.52 &5.44 &5.58 &5.42 \\
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Dipeptide & 7 $A^{\prime\prime}$ ($n_1 \rightarrow \pi_2^\star$) &8.15 &9.51 &9.01 &7.48 &9.37 &7.89 &8.92 &8.37 &8.33 &8.31 &8.04 &7.82 &9.22 &8.52 &9.03 &8.59 \\
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$\beta$-Dipeptide&7 $A^\prime$ ($\pi_1 \rightarrow \pi_2^\star$) &8.51 &8.60 &9.00 &7.96 &8.44 &8.34 &8.90 &8.63 &8.59$^a$ &8.59 &8.46$^b$&8.30 &8.88 &8.59 &9.12 &8.84 \\
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&10 $A^{\prime\prime}$($n_1 \rightarrow \pi_2^\star$) &8.90 &9.71 &9.63 &8.16 &9.67 &8.52 &9.58 &9.14 &9.08$^a$ &9.02 &8.78$^b$&8.45 &9.76$^c$&9.10 &9.67 &9.38 \\
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Hydrogen Chloride&1 $\Pi$ ($n \rightarrow \sigma^\star$) &8.10 &8.32 &7.98 &8.05 &8.07 &8.28 &8.18 &8.10 &8.10 &8.12 &8.11 &8.30 &8.02 &8.16 &8.41 &7.72 \\
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Nitroaniline & 2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.57 &4.75 &5.15 &3.85 &4.36 &4.55 &4.80 &4.67 &4.65 &4.61 &4.51 &4.44 &4.42 &4.43 &4.55 &4.47 \\
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Nitrobenzene& 2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.57 &5.93 &6.11 &4.95 &5.57 &5.63 &5.77 &5.67 &5.64 &5.59 &5.52 &5.55 &5.31 &5.43 &5.47 &5.25 \\
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Nitrodimethylaniline&2 $A_1$ ($\pi \rightarrow \pi^\star$) &4.28 &4.44 &4.89 &3.47 &4.06 &4.18 &4.53 &4.39 &4.37 &4.33 &4.22 &4.05 &4.21 &4.13 &4.30 &4.28 \\
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Nitropyridine N-Oxide&2 $A_1$ ($\pi \rightarrow \pi^\star$)&4.24 &4.26 &4.71 &2.88 &4.52 &4.10 &4.46 &4.31 &4.28 &4.24$^d$ &4.13$^d$&3.62 &4.17 &3.90 &3.85 &4.05 \\
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N-Phenylpyrrole&2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.53 &5.98 &6.06 &5.08 &5.62 &5.55 &5.84 &5.62 &5.61 &5.60 &5.50 &5.57 &5.46 &5.52 &5.59 &5.29 \\
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&3 $A_1$ ($\pi \rightarrow \pi^\star$) &6.04 &6.35 &6.76 &5.66 &6.23 &6.02 &6.52 &6.18 &6.16 &6.14 &5.97 &6.07 &6.16 &6.11 &6.35 &6.03 \\
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Phthalazine &1 $A_2$ ($n \rightarrow \pi^\star$) &3.93 &4.31 &4.47 &3.24 &3.91 &3.78 &4.26 &4.05 &4.04 &4.03 &3.89 &3.79 &4.19 &3.99 &4.39 &3.92 \\
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&1 $B_1$ ($n \rightarrow \pi^\star$) &4.34 &4.75 &4.93 &3.61 &4.27 &4.22 &4.64 &4.46 &4.46 &4.43 &4.32 &4.23 &4.49 &4.36 &4.73 &4.28 \\
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Quinoxaline &1 $B_2$ ($\pi \rightarrow \pi^\star$) &4.74 &5.17 &5.32 &4.05 &4.92 &4.66 &5.00 &4.82 &4.81 &4.79 &4.69 &4.65 &4.64 &4.64 &4.53 &4.28 \\
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&3 $A_1$ ($\pi \rightarrow \pi^\star$) &5.75 &5.90 &6.36 &5.23 &5.43 &5.83 &6.01 &5.86 &5.86 &5.84 &5.76 &5.82 &5.59 &5.71 &6.83 &5.70 \\
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&2 $B_1$ ($n \rightarrow \pi^\star$) &6.33 &6.81 &7.13 &5.79 &6.45 &6.17 &6.87 &6.50 &6.49 &6.48 &6.26 &6.25 &6.79 &6.52 &6.88 &6.42 \\
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Twisted DMABN&1 $A_2$($n \rightarrow \pi^\star$) &4.17 &3.82 &4.55 &3.36 &3.49 &3.89 &4.41 &4.23 &4.23 &4.25 &4.15 &3.84 &4.56 &4.20 &4.61 &4.32 \\
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&1 $B_1$($n \rightarrow \pi^\star$) &4.84 &4.38 &5.33 &4.07 &4.12 &4.50 &5.19 &4.91 &4.91 &4.95 &4.81 &4.50 &5.40 &4.95 &5.34 &5.05 \\
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Twisted PP &2 $B_2$ ($\pi \rightarrow \pi^\star$) &5.73 &5.55 &6.37 &5.23 &5.35 &5.64 &6.10 &5.79 &5.79 &5.80 &5.67 &5.67 &5.87 &5.77 &6.04 &5.65 \\
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&2 $A_1$ ($\pi \rightarrow \pi^\star$) &5.82 &6.09 &6.41 &5.41 &5.81 &5.78 &6.18 &5.92 &5.91 &5.89 &5.76 &5.82 &5.93 &5.87 &6.07 &5.80 \\
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&1 $A_2$ ($\pi \rightarrow \pi^\star$) &6.04 &5.90 &6.63 &5.43 &5.56 &5.92 &6.35 &6.11 &6.11 &6.12 &6.01 &5.90 &6.24 &6.07 &6.41 &6.04 \\
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&1 $B_1$ ($\pi \rightarrow \pi^\star$) &6.28 &6.16 &6.86 &5.69 &5.91 &6.14 &6.61 &6.41 &6.38 &6.36 &6.24 &6.13 &6.57 &6.35 &6.60 &6.27 \\
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\end{tabular}
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