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EnzoMonino 2022-05-11 14:18:20 +02:00
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Manuscript/CBD.tex
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@ -389,7 +389,7 @@ See {\SupInf} for the total energies.}
%%% %%% %%% %%%
The results concerning the automerization barrier are reported in Table \ref{tab:auto_standard} for various basis sets and shown in Fig.~\ref{fig:AB} for the aug-cc-pVTZ basis.
Our TBE with this basis set is \SI{8.93}{\kcalmol}, which is in excellent agreement with previous studies \cite{Eckert-Maksic_2006,Li_2009,Shen_2012,Zhang_2019} (see {\SupInf}).
Our TBE with this basis set is \SI{8.93}{\kcalmol}, which is in excellent agreement with previous studies \cite{Eckert-Maksic_2006,Li_2009,Shen_2012,Zhang_2019,Gurunrangan_2021,Deustua_2021} (see {\SupInf}).
First, one can see large variations of the energy barrier at the SF-TD-DFT level, with differences as large as \SI{10}{\kcalmol} between the different functionals for a given basis set.
Nonetheless, it is clear that the performance of a given functional is directly linked to the amount of exact exchange at short range.

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Manuscript/sup-CBD.tex
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@ -195,6 +195,8 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] &
& $10.35$\fnm[6] & $1.576$\fnm[6] & $3.141$\fnm[6] & $3.796$\fnm[6] & $0.217$\fnm[6] & $1.123$\fnm[6] & $1.799$\fnm[6]\\
& $9.58$\fnm[7]& $1.456$\fnm[7] & $3.285$\fnm[7] & $4.334$\fnm[7] & $0.083$\fnm[7] & $1.621$\fnm[7] & $1.930$\fnm[7] \\
& $7.48$\fnm[8]& $1.654$\fnm[8] & $3.416$\fnm[8] & $4.360$\fnm[8] & $0.369$\fnm[8] & $1.824$\fnm[8] & $2.143$\fnm[8] \\
& & & & & \alert{$0.062$}\fnm[9] & &\\
& & & & & \alert{$0.219$}\fnm[10] & & \\
\end{tabular}
\end{ruledtabular}
@ -206,6 +208,8 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] &
\fnt[6]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[7]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
\fnt[9]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOMCC(3p-1h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
\fnt[10]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOMCC(4p-2h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
\end{table*}
%\end{squeezetable}
@ -234,6 +238,7 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] &
CCSDt/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Shen_2012}\\
CCSD(T)-h/cc-pVTZ & $6.8$ & Ref.~\onlinecite{Shen_2012}\\
CC(t;3)/cc-pVTZ & $10.0$ & Ref.~\onlinecite{Shen_2012}\\
\alert{ CC(P;Q)/cc-pVDZ} &\alert{$8.65$} & Ref.~\onlinecite{Gurunrangan_2021}\\
\end{tabular}
\end{ruledtabular}
\end{table}