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Manuscript/CBD.bib
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%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Gururangan_2021,
author = {Karthik, Gururangan and J. Emiliano, Deustua and Jun, Shen and Piotr,Piecuch},
doi = {10.1063/5.0064400},
journal = {J. Chem. Phys.},
number = {17},
pages = {174114},
title = {High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction},
volume = {155},
year = {2021},
bdsk-url-1 = {https://doi.org/10.1063/5.0064400}}
@article{Deustua_2021,
author = {J. Emiliano, Deustua and Jun, Shen and Piotr,Piecuch},
doi = {10.1063/5.0045468},
journal = {J. Chem. Phys.},
number = {12},
pages = {124103},
title = {High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons},
volume = {154},
year = {2021},
bdsk-url-1 = {https://doi.org/10.1063/5.0045468}}
@article{Ajala_2017,
author = {Adeayo, O. Ajala and Jun, Shen and Piotr, Piecuch},
doi = {10.1021/acs.jpca.6b11393},
journal = {J. Phys. Chem. A},
number = {18},
pages = {3469--3485},
title = {Economical Doubly Electron-Attached Equation-of-Motion Coupled- Cluster Methods with an Active-Space Treatment of Three-Particle− One-Hole and Four-Particle−Two-Hole Excitations},
volume = {121},
year = {2017},
bdsk-url-1 = {https://doi.org/10.1021/acs.jpca.6b11393}}
@article{Kancherla_2019, @article{Kancherla_2019,

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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. 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,Gurunrangan_2021,Deustua_2021} (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,Gururangan_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. 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. 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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@ -238,7 +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}\\ CCSDt/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Shen_2012}\\
CCSD(T)-h/cc-pVTZ & $6.8$ & 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}\\ CC(t;3)/cc-pVTZ & $10.0$ & Ref.~\onlinecite{Shen_2012}\\
\alert{ CC(P;Q)/cc-pVDZ} &\alert{$8.65$} & Ref.~\onlinecite{Gurunrangan_2021}\\ \alert{ CC(P;Q)/cc-pVDZ} &\alert{$8.65$} & Ref.~\onlinecite{Gururangan_2021}\\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table} \end{table}