Table D2h
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@ -271,18 +271,18 @@ As said in \ref{sec:intro} we study both excited states and automerization barri
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\begin{squeezetable}
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\begin{table}
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\caption{
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Vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state.
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\label{tab:sf_D2h}}
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Spin-flip TD-DFT vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state.
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\label{tab:sf_tddft_D2h}}
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\begin{ruledtabular}
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\begin{tabular}{llrrr}
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& \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\
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\cline{3-5}
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Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\
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\hline
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SF-CIS & 6-31+G(d) & $1.514$ & $3.854$ & $5.379$ \\
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& aug-cc-pVDZ & $1.487$ & $3.721$ & $5.348$ \\
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& aug-cc-pVTZ & $1.472$ & $3.701$ & $5.342$ \\
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& aug-cc-pVQZ & $1.471$ & $3.702$ & $5.342$ \\[0.1cm]
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SF-TD-BLYP & 6-31+G(d) & $1.829$ & $1.926$ & $3.755$ \\
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& aug-cc-pVDZ & $1.828$ & $1.927$ & $3.586$ \\
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& aug-cc-pVTZ & $1.825$ & $1.927$ & $3.546$ \\
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& aug-cc-pVQZ & $1.825$ & $1.927$ & $3.528$ \\[0.1cm]
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SF-TD-B3LYP & 6-31+G(d) & $1.706$ & $2.211$ & $3.993$ \\
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& aug-cc-pVDZ & $1.706$ & $2.204$ & $3.992$ \\
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& aug-cc-pVTZ & $1.703$ & $2.199$ & $3.988$ \\
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@ -291,7 +291,7 @@ SF-TD-PBE0 & 6-31+G(d) & $1.687$ & $2.314$ & $4.089$ \\
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& aug-cc-pVDZ & $1.684$ & $2.301$ & $4.085$ \\
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& aug-cc-pVTZ & $1.682$ & $2.296$ & $4.081$ \\
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& aug-cc-pVQZ & $1.682$ & $2.296$ & $4.079$\\[0.1cm]
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SF-TD-BHHLYP & 6-31+G(d) & $1.552$ & $2.779$ & $4.428$ \\
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SF-TD-BH\&HLYP & 6-31+G(d) & $1.552$ & $2.779$ & $4.428$ \\
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& aug-cc-pVDZ & $1.546$ & $2.744$ & $4.422$ \\
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& aug-cc-pVTZ & $1.540$ & $2.732$ & $4.492$ \\
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& aug-cc-pVQZ & $1.540$ & $2.732$ & $4.415$ \\[0.1cm]
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@ -317,7 +317,32 @@ SF-TD-LC-$\omega $PBE08 & 6-31+G(d) & $1.917$ & $2.445$ & $4.353$ \\
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SF-TD-B2PLYP & 6-31+G(d) & $1.538$ & $2.827$ & $4.462$ \\
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& aug-cc-pVDZ & $1.531$ & $2.788$ & $4.455$ \\
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& aug-cc-pVTZ & $1.525$ & $2.776$ & $4.448$ \\[0.1cm]
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SF-ADC(2)-s & 6-31+G(d) & $1.577$ & $3.303$ & $4.196$ \\
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SF-TD-B2GPPLYP & 6-31+G(d) & \\
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& aug-cc-pVDZ & \\
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& aug-cc-pVTZ & \\
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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\end{squeezetable}
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%%% %%% %%% %%%
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%%% TABLE II %%%
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\begin{squeezetable}
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\begin{table}
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\caption{
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Spin-flip CIS, ADC and CC vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state.
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\label{tab:sf_adc_D2h}}
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\begin{ruledtabular}
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\begin{tabular}{llrrr}
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& \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\
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\cline{3-5}
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Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\
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\hline
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SF-CIS & 6-31+G(d) & $1.514$ & $3.854$ & $5.379$ \\
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& aug-cc-pVDZ & $1.487$ & $3.721$ & $5.348$ \\
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& aug-cc-pVTZ & $1.472$ & $3.701$ & $5.342$ \\
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& aug-cc-pVQZ & $1.471$ & $3.702$ & $5.342$ \\[0.1cm]
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SF-ADC(2)-s & 6-31+G(d) & $1.577$ & $3.303$ & $4.196$ \\
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& aug-cc-pVDZ & $1.513$ & $3.116$ & $4.114$ \\
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& aug-cc-pVTZ & $1.531$ & $3.099$ & $4.131$ \\
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& aug-cc-pVQZ & $1.544$ & $3.101$ & $4.140$ \\[0.1cm]
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@ -327,12 +352,88 @@ SF-ADC(2)-x & 6-31+G(d) & $1.557$ & $3.232$ & $3.728$ \\
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SF-ADC(3) & 6-31+G(d) & $1.435$ & $3.352$ & $4.242$ \\
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& aug-cc-pVDZ & $1.422$ & $3.180$ & $4.208$ \\
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& aug-cc-pVTZ & $1.419$ & $3.162$ & $4.224$ \\[0.1cm]
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SF-EOM-CCSD & 6-31+G(d) & $1.663$ & $3.515$ & $4.275$ \\
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SF-EOM-CCSD & 6-31+G(d) & $1.663$ & $3.515$ & $4.275$ \\
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& aug-cc-pVDZ & $1.611$ & $3.315$ & $3.856$ \\
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& aug-cc-pVTZ & $1.609$ & $3.293$ & $4.245$ \\[0.1cm]
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SF-EOM-CC(2,3) & 6-31+G(d) & $1.490$ & $3.333$ & $4.061$ \\
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& aug-cc-pVDZ & $1.464$ & $3.156$ & $4.027$ \\
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\end{tabular}
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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\end{squeezetable}
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%%% %%% %%% %%%
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%%% TABLE III %%%
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\begin{squeezetable}
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\begin{table}
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\caption{
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Standard vertical excitation energies (with respect to the singlet $\text{X}\,{}^1A_{g}$ ground state) of the $1\,{}^3B_{1g}$, $1\,{}^1B_{1g}$, and $2\,{}^1A_{g}$ states of CBD at the $D_{2h}$ rectangular equilibrium geometry of the $\text{X}\,{}^1 A_{g}$ ground state.
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\label{tab:D2h}}
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\begin{ruledtabular}
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\begin{tabular}{llrrr}
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& \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\
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\cline{3-5}
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Method & Basis & $1\,{}^3B_{1g}$ & $1\,{}^1B_{1g}$ & $2\,{}^1A_{g}$ \\
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\hline
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CC3 &6-31+G(d)& $1.42$ & $3.341$ & $4.658$ \\
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& aug-cc-pVDZ & $1.396$ & $3.158$ & $4.711$ \\
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& aug-cc-pVTZ & $1.402$ & $3.119$ & $4.777$ \\
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& aug-cc-pVQZ & $1.409$ & $3.113$ & $4.774$ \\[0.1cm]
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CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\
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& aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\
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& aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm]
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CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\
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CC4 & aug-cc-pVDZ & & $3.164$ & $4.041$ \\[0.1cm]
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CCSDTQ &6-31+G(d)& & $3.34$ & $4.073$ \\[0.1cm]
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SA2-CASSCF(4,4) &6-31+G(d)& $1.662$ & $4.657$ & $4.439$ \\
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& aug-cc-pVDZ & $1.672$ & $4.563$ & $4.448$ \\
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& aug-cc-pVTZ & $1.67$ & $4.546$ & $4.441$ \\
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& aug-cc-pVQZ & $1.671$ & $4.549$ & $4.44$ \\[0.1cm]
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CASPT2(4,4) &6-31+G(d)& $1.44$ & $3.162$ & $4.115$ \\
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& aug-cc-pVDZ & $1.414$ & $2.971$ & $4.068$ \\
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& aug-cc-pVTZ & $1.412$ & $2.923$ & $4.072$ \\
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& aug-cc-pVQZ & $1.417$ & $2.911$ & $4.081$ \\[0.1cm]
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XMS-CASPT2(4,4) &6-31+G(d)& & & $4.151$ \\
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& aug-cc-pVDZ & & & $4.105$ \\
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& aug-cc-pVTZ & & & $4.114$ \\
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& aug-cc-pVQZ & & & $4.125$ \\[0.1cm]
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SC-NEVPT2(4,4) &6-31+G(d)& $1.407$ & $2.707$ & $4.145$ \\
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& aug-cc-pVDZ & $1.381$ & $2.479$ & $4.109$ \\
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& aug-cc-pVTZ & $1.379$ & $2.422$ & $4.108$ \\
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& aug-cc-pVQZ & $1.384$ & $2.408$ & $4.125$ \\[0.1cm]
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PC-NEVPT2(4,4) &6-31+G(d)& $1.409$ & $2.652$ & $4.12$ \\
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& aug-cc-pVDZ & $1.384$ & $2.424$ & $4.084$ \\
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& aug-cc-pVTZ & $1.382$ & $2.368$ & $4.083$ \\
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& aug-cc-pVQZ & $1.387$ & $2.353$ & $4.091$ \\[0.1cm]
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MRCI(4,4) &6-31+G(d)& $1.564$ & $3.802$ & $4.265$ \\
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& aug-cc-pVDZ & $1.558$ & $3.67$ & $4.254$ \\
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& aug-cc-pVTZ & $1.568$ & $3.678$ & $4.27$ \\
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& aug-cc-pVQZ & $1.574$ & $3.681$ & $4.28$ \\[0.1cm]
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SA2-CASSCF(12,12) &6-31+G(d)& $1.675$ & $3.924$ & $4.22$ \\
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& aug-cc-pVDZ & $1.685$ & $3.856$ & $4.221$ \\
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& aug-cc-pVTZ & $1.686$ & $3.844$ & $4.217$ \\
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& aug-cc-pVQZ & $1.687$ & $3.846$ & $4.216$ \\[0.1cm]
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CASPT2(12,12) &6-31+G(d)& $1.508$ & $3.407$ & $4.099$ \\
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& aug-cc-pVDZ & $1.489$ & $3.256$ & $4.044$ \\
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& aug-cc-pVTZ & $1.48$ & $3.183$ & $4.043$ \\
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& aug-cc-pVQZ & $1.482$ & $3.163$ & $4.047$ \\[0.1cm]
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XMS-CASPT2(12,12) &6-31+G(d)& & & $4.111$ \\
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& aug-cc-pVDZ & & & $4.056$ \\
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& aug-cc-pVTZ & & & $4.059$ \\
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& aug-cc-pVQZ & & & $4.065$ \\[0.1cm]
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SC-NEVPT2(12,12) &6-31+G(d)& $1.522$ & $3.409$ & $4.13$ \\
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& aug-cc-pVDZ & $1.511$ & $3.266$ & $4.093$ \\
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& aug-cc-pVTZ & $1.501$ & $3.188$ & $4.086$ \\
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& aug-cc-pVQZ & $1.503$ & $3.167$ & $4.088$ \\[0.1cm]
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PC-NEVPT2(12,12) &6-31+G(d)& $1.487$ & $3.296$ & $4.103$ \\
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& aug-cc-pVDZ & $1.472$ & $3.141$ & $4.064$ \\
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& aug-cc-pVTZ & $1.462$ & $3.063$ & $4.056$ \\
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& aug-cc-pVQZ & $1.464$ & $3.043$ & $4.059$ \\[0.1cm]
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MRCI(12,12) &6-31+G(d)& & & $4.125$ \\[0.1cm]
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CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\
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& aug-cc-pVDZ & $1.458\pm 0.009$ & $3.187\pm 0.035$ & $4.04\pm 0.04$ \\
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& aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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\end{squeezetable}
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@ -370,7 +471,6 @@ SF-EOM-CC(2,3) & 6-31+G(d) & $1.490$ & $3.333$ & $4.061$ \\
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%%%%%%%%%%%%%%%%%%%%%%%%
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\acknowledgements{
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EM, AS, and PFL acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).}
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