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70 lines
4.4 KiB
TeX
70 lines
4.4 KiB
TeX
\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{\CCSDTQP}{CCSDTQP}
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\newcommand{\CI}{CI}
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\newcommand{\sCI}{sCI}
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\newcommand{\exCI}{exFCI}
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\newcommand{\FCI}{FCI}
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% basis
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\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
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\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
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\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
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\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
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\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
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\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
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\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
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\newcommand{\PopleDZ}{6-31+G(d)}
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% greek shortcut
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\newcommand{\pis}{\pi^\star}
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\newcommand{\Ryd}{\mathrm{R}}
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\begin{tabular}{ll|ccc|ccc|cc}
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& & \multicolumn{3}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\
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Molecule &State & {\CC{3}} & {\CCSDT} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp. & Theo. \\
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Acetaldehyde &$^1A'' (n \rightarrow \pis)$ &4.34&4.32&4.34& 4.31&4.29&4.31 & 4.27$^a$ &4.29$^b$ \\
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&$^3A'' (n \rightarrow \pis)$ &3.96&3.95&3.98& 3.95&3.94&4.0$^c$ & 3.97$^a$ &3.97$^b$ \\
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Cyclopropene &$^1B_1 (\sigma \rightarrow \pis)$ &6.72&6.71&6.7$^c$&6.68&6.68&6.6$^c$& 6.45$^d$ & 6.89$^e$ \\
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&$^1B_2 (\pi \rightarrow \pis)$ &6.77&6.78&6.82& 6.73&6.75&6.7$^c$ & 7.00$^f$ & 7.11$^e$ \\
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&$^3B_2 (\pi \rightarrow \pis)$ &4.34&4.35&4.35& 4.34& &4.38 & 4.16$^f$ & 4.28$^g$ \\
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&$^3B_1 (\sigma \rightarrow \pis)$ &6.43&6.43&6.43& 6.40& &6.45 & & 6.40$^g$ \\
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Diazomethane &$^1A_2 (\pi \rightarrow \pis)$ &3.10&3.10&3.09& 3.07&3.07&3.14 & 3.14$^h$ &3.21$^i$ \\
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&$^1B_1 (\pi \rightarrow 3s)$ &5.32&5.35&5.35& 5.45&5.48&5.54 & &5.33$^i$ \\
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&$^1A_1 (\pi \rightarrow \pis)$ &5.80&5.82&5.79& 5.84&5.86&5.90 & 5.9$^h$ &5.85$^i$ \\
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&$^3A_2 (\pi \rightarrow \pis)$ &2.84&2.84&2.81& 2.83&2.82&2.8$^c$ & &2.92$^j$ \\
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&$^3A_1 (\pi \rightarrow \pis)$ &4.05&4.04&4.03& 4.03&4.02&4.05 & &3.97$^j$ \\
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&$^3B_1 (\pi \rightarrow 3s)$ &5.17&5.20&5.18& 5.31&5.34&5.35 & & \\
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&$^3A_1 (\pi \rightarrow 3p)$ &6.83&6.83&6.81& 6.80& &6.82 & &7.02$^j$ \\
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&$^1A'' [\mathrm{F}] (\pi \rightarrow \pis)$ &0.68&0.67&0.65& 0.68&0.67&0.71 & & \\
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Formamide &$^1A'' (n \rightarrow \pis)$ &5.71&5.68&5.70 &5.66&5.63&5.7$^c$&5.8$^k$ &5.63$^l$ \\
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&$^1A' (n \rightarrow 3s)$ &6.65&6.64&6.67 &6.74&6.74& &6.35$^k$ &6.62$^l$ \\
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&$^1A' (\pi \rightarrow \pis)$$^m$ &7.63&7.62&7.64 &7.62& &7.63 &7.37$^k$ &7.22$^l$ \\
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&$^1A' (n \rightarrow 3p)$$^m$ &7.31&7.29& &7.40&7.38& &7.73$^k$ &7.66$^l$ \\
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&$^3A'' (n \rightarrow \pis)$ &5.42&5.39&5.42 &5.38& &5.4$^c$ &5.2$^k$ &5.34$^l$ \\
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&$^3A' (\pi \rightarrow \pis)$ &5.83&5.81&5.82 &5.82& &5.7$^c$ & &5.74$^l$ \\
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Ketene &$^1A_2 (\pi \rightarrow \pis)$ &3.89&3.88&3.84& 3.88&3.87&3.86 &3.7$^n$ &3.74$^o$ \\
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&$^1B_1 (n \rightarrow 3s)$ &5.83&5.86&5.88& 5.96&5.99&6.01 &5.86$^n$&5.82$^o$ \\
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&$^1A_2 (\pi \rightarrow 3p)$ &7.05&7.09&7.08& 7.16&7.20&7.18 & &7.00$^o$ \\
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&$^3A_2 (n \rightarrow \pis)$ &3.79&3.78&3.79& 3.78&3.78&3.77 &3.8$^p$ &3.62$^q$\\
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&$^3A_1 (\pi \rightarrow \pis)$ &5.62&5.61&5.64& 5.61&5.60&5.61 &5$^p$ &5.42$^q$\\
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&$^3B_1 (n \rightarrow 3s)$ &5.63&5.66&5.68& 5.76&5.80&5.79 &5.8$^p$ &5.69$^q$\\
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&$^3A_2 (\pi \rightarrow 3p)$ &7.01&7.05&7.07& 7.12&7.17&7.12 & & \\
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&$^1A''[\mathrm{F}] (\pi \rightarrow \pis)$ &1.00&0.99&0.96& 1.00&1.00&1.00 & & \\
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Nitrosomethane&$^1A'' (n \rightarrow \pis)$ &2.00&1.98&1.99& 1.96&1.95&2.0$^c$ &1.83$^r$&1.76$^s$\\
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&$^1A' (n,n \rightarrow \pis,\pis)$ &5.75&5.26&4.81& 5.76&5.29 &4.72 & &4.96$^s$\\
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&$^1A' (n \rightarrow 3s/3p)$ &6.20&6.19&6.29& 6.31&6.30&6.4$^c$ & &6.54$^s$\\
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&$^3A'' (n \rightarrow \pis)$ &1.13&1.12&1.15& 1.14&1.13&1.16 & &1.42$^t$\\
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&$^3A' (\pi \rightarrow \pis)$ &5.54&5.54&5.56& 5.51& &5.60 & &5.55$^t$\\
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&$^1A'' [\mathrm{F}] (n \rightarrow \pis)$ &1.70&1.69&1.70& 1.69&1.66 &1.7$^c$ & & \\
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Streptocyanine-C1&$^1B_2 (\pi \rightarrow \pis)$ &7.14&7.12&7.14& 7.13&7.11&7.1$^c$ & &7.16$^u$\\
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& $^3B_2 (\pi \rightarrow \pis)$ &5.48&5.47&5.47& 5.48&5.47&5.52 & & \\
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\end{tabular} |