QUEST/QUEST4/SI/QUEST4-SI.tex

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\documentclass[journal=jctcce,manuscript=letter,layout=traditional]{achemso}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,hyperref,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable}
\usepackage[version=4]{mhchem}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\newcommand{\mc}{\multicolumn}
\newcommand{\mr}{\multirow}
\newcommand{\EFCI}{E_\text{FCI}}
\newcommand{\EexCI}{E_\text{exCI}}
\newcommand{\EsCI}{E_\text{sCI}}
\newcommand{\EPT}{E_\text{PT2}}
\newcommand{\PsisCI}{\Psi_\text{sCI}}
\newcommand{\Ndet}{N_\text{det}}
\newcommand{\ex}[4]{{#1}\,$^{#2}$#3$_{#4}$}
% methods
\newcommand{\TDDFT}{TD-DFT}
\newcommand{\CASSCF}{CASSCF}
\newcommand{\CASPT}{CASPT2}
\newcommand{\ADC}[1]{ADC(#1)}
\newcommand{\CC}[1]{CC#1}
\newcommand{\CCSD}{CCSD}
\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exCI}
\newcommand{\FCI}{FCI}
% basis
\newcommand{\Pop}{6-31+G(d)}
\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
\newcommand{\ACVQZ}{\emph{aug}-cc-pCVQZ}
\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z}
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
% units
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}
\newcommand{\Ryd}{\mathrm{R}}
\newcommand{\Val}{\mathrm{V}}
\newcommand{\Fl}{\mathrm{F}}
\newcommand{\ra}{\rightarrow}
\newcommand{\pis}{\pi^\star}
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\newcommand{\SI}{Supporting Information}
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\title{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals\\Supporting Information}
\author{Pierre-Fran{\c c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Anthony Scemama}
\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Martial Boggio-Pasqua}
\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
\author{Denis Jacquemin}
\email{Denis.Jacquemin@univ-nantes.fr}
\affiliation[UN, Nantes]{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France}
\begin{document}
\clearpage
\section{Basis set and frozen-core effects}
\begin{sidewaystable}[htp]
\scriptsize
\caption{CC3 transition energies (in eV) determined with various basis sets. FC, SC, and full stand for frozen-core (large cores), small-core (freezing only the $1s$ electrons) and correlating all electrons, respectively.}
\label{Table-S1}
\begin{tabular}{cc|cccccccc}
\hline
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
& &FC & FC & FC & FC & SC & Full & Full & FC \\
\hline
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
CCl$_2$ & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
& $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\
& $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\
& $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\
CClF & $^1A''$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\
CF$_2$ & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\
& $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\
Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\
&$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\
&$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\
&$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\
&$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\
&$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\
Formylfluoride & $^1A''$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\
& $^3A''$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\
HCCl & $^1A''$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\
HCF &$^1A''$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\
HCP & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\
& $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\
& $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\
& $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\
HPO & $^1A''$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\
HPS & $^1A''$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\
HSiF & $^1A''$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\
SiCl$_2$ &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\
&$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\
Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\
&$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\
\hline
\end{tabular}
\vspace{-0.3 cm}
\begin{flushleft}
\end{flushleft}
\end{sidewaystable}
\clearpage
\begin{figure}[htp]
\includegraphics[scale=1.05,viewport=2.8cm 22.3cm 18.3cm 27.5cm,clip]{Figure-S1.pdf}
\caption{Histograms of the error distribution (in eV) obtained by comparing the CC3 transitions obtained with three basis set to the corresponding CC3/{\AVQZ} values
for the data listed in Table \ref{Table-S1}. Note the different $Y$ scales.}
\label{Fig-S1}
\end{figure}
\begin{figure}[htp]
\includegraphics[scale=1.05,viewport=2.8cm 22.3cm 18.3cm 27.5cm,clip]{Figure-S2.pdf}
\caption{Histograms of the error distribution (in eV) obtained by comparing the CCSDT transitions obtained with three basis set to the corresponding CCSDT/{\AVQZ} values
for the data listed in Table 3 of the main text. Note the different $Y$ scales.}
\label{Fig-S2}
\end{figure}
\clearpage
\section{Benchmark data}
\begin{sidewaystable}[htp]
\scriptsize
\caption{Transition energies determined with various models for the exotic set. All values are in eV and have been obtained with the {\AVTZ} basis set applying the FC approximation.}
\label{Table-S2}
\begin{tabular}{cc|c|ccccccccccccccc}
\hline
& &TBE & \rotatebox{90}{CIS(D)} & \rotatebox{90}{CC2} & \rotatebox{90}{EOM-MP2} & \rotatebox{90}{STEOM-CCSD} & \rotatebox{90}{CCSD} & \rotatebox{90}{CCSDR(3)} &
\rotatebox{90}{CCSDT-3} & \rotatebox{90}{CC3} & \rotatebox{90}{SOS-ADC(2) [TM]} & \rotatebox{90}{SOS-CC2 [TM]} & \rotatebox{90}{SCS-CC2 [TM]} & \rotatebox{90}{SOS-ADC(2) [QM]} & \rotatebox{90}{ADC(2)}
& \rotatebox{90}{ADC(3)} & \rotatebox{90}{ADC(2.5)} \\
\hline
Carbonylfluoride& $^1A_2$ &7.31 &7.38 &7.47 &7.39 &7.07 &7.36 &7.32 &7.32 &7.31 &7.27 &7.48 &7.47 &7.04 &7.22 &7.32 &7.27\\
& $^3A_2$ &7.06 &7.08 &7.14 &7.08 &6.82 &7.03 & & &7.03 &7.05 &7.24 &7.21 &6.81 &6.91 &7.01 &6.96\\
CCl$_2$ & $^1B_1$ &2.59 &2.59 &2.58 &2.36 &2.35 &2.61 &2.59 &2.61 &2.61 &2.58 &2.67 &2.64 &2.44 &2.46 &2.41 &2.44\\
& $^1A_2$ &4.40 &4.20 &4.27 &4.27 &4.33 &4.57 &4.37 &4.41 &4.35 &4.50 &4.61 &4.50 &4.29 &4.12 &4.76 &4.44\\
& $^3B_1$ &1.22 &1.09 &1.15 &0.84 & &1.11 & & &1.20 &1.16 &1.27 &1.23 &1.06 &0.98 &0.91 &0.95\\
& $^3A_2$ &4.31 &4.24 &4.20 &4.17 &4.23 &4.45 & & &4.28 &4.48 &4.59 &4.46 &4.29 &4.05 &4.62 &4.34\\
CClF & $^1A''$ &3.55 &3.56 &3.57 &3.34 &3.39 &3.57 &3.55 &3.56 &3.56 &3.54 &3.63 &3.61 &3.39 &3.44 &3.35 &3.40\\
CF$_2$ & $^1B_1$ &5.09 &5.06 &5.09 &4.90 &4.90 &5.09 &5.07 &5.08 &5.07 &5.05 &5.15 &5.13 &4.89 &4.94 &4.86 &4.90\\
& $^3B_1$ &2.77 &2.63 &2.70 &2.47 &2.61 &2.69 & & &2.76 &2.74 &2.84 &2.79 &2.64 &2.54 &2.48 &2.51\\
Difluorodiazirine&$^1B_1$ &3.74 &3.89 &3.74 &3.94 &3.56 &3.83 &3.76 &3.75 &3.74 &3.97 &3.97 &3.90 &3.77 &3.74 &3.52 &3.63\\
&$^1A_2$ &7.00 &7.46 &7.19 &7.24 & &7.10 &7.05 &7.02 &7.02 &7.29 &7.28 &7.25 &7.10 &7.19 &6.70 &6.95\\
&$^1B_2$ &8.52 &8.53 &8.29 &8.90 & &8.69 &8.55 &8.55 &8.50 &8.95 &8.82 &8.65 &8.77 &8.42 &8.50 &8.46\\
&$^3B_1$ &3.03 &3.17 &3.03 &3.17 &2.91 &3.07 & & &3.03 &3.32 &3.33 &3.23 &3.14 &3.01 &2.77 &2.89\\
&$^3B_2$ &5.44 &5.89 &5.77 &5.97 & &5.40 & & &5.45 &5.53 &5.55 &5.63 &5.41 &5.72 &5.04 &5.38\\
&$^3B_1$ &5.80 &6.13 &5.99 &5.71 &5.59 &5.84 & & &5.81 &6.20 &6.21 &6.13 &6.05 &5.97 &5.47 &5.72\\
Formylfluoride & $^1A''$ &5.96 &6.03 &6.14 &6.00 &5.88 &6.02 &5.99 &6.00 &5.99 &5.99 &6.19 &6.17 &5.78 &5.91 &5.93 &5.92\\
& $^3A''$ &5.73 &5.63 &5.70 &5.60 &5.51 &5.60 & & &5.62 &5.67 &5.85 &5.80 &5.48 &5.50 &5.54 &5.52\\
HCCl & $^1A''$ &1.98 &1.95 &1.91 &1.65 &1.80 &1.99 &1.95 &1.98 &1.97 &2.01 &2.06 &2.01 &1.88 &1.84 &1.81 &1.83\\
HCF &$^1A''$ &2.49 &2.54 &2.44 &2.19 &2.32 &2.51 &2.48 &2.50 &2.49 &2.51 &2.58 &2.53 &2.38 &2.34 &2.30 &2.32\\
HCP & $^1\Sigma^-$ &4.84 &5.07 &5.07 &4.83 &4.90 &4.87 &4.85 &4.84 &4.85 &5.02 &5.07 &5.07 &4.91 &5.02 &4.37 &4.70\\
& $^1\Delta$ &5.15 &5.40 &5.41 &5.12 &5.22 &5.16 &5.16 &5.14 &5.15 &5.23 &5.29 &5.33 &5.12 &5.33 &4.66 &5.00\\
& $^3\Sigma^+$&3.47 &3.74 &3.73 &3.55 &3.41 &3.36 & & &3.45 &3.37 &3.38 &3.50 &3.30 &3.69 &3.10 &3.40\\
& $^3\Delta$ &4.22 &4.44 &4.43 &4.23 &4.20 &4.17 & & &4.22 &4.47 &4.52 &4.49 &4.39 &4.39 &3.79 &4.09\\
HPO & $^1A''$ &2.47 &2.54 &2.50 &2.44 &2.45 &2.54 &2.48 &2.48 &2.46 &2.57 &2.68 &2.62 &2.39 &2.35 &2.35 &2.35\\
HPS & $^1A''$ &1.59 &1.68 &1.68 &1.39 &1.55 &1.67 &1.59 &1.60 &1.59 &1.74 &1.79 &1.75 &1.60 &1.62 &1.39 &1.51\\
HSiF & $^1A''$ &3.05 &3.16 &3.14 &2.78 &3.02 &3.12 &3.07 &3.08 &3.07 &3.22 &3.24 &3.21 &3.12 &3.11 &2.88 &3.00\\
SiCl$_2$ &$^1B_1$ &3.91 &3.99 &3.99 &3.70 &3.80 &3.96 &3.89 &3.91 &3.90 &4.01 &4.04 &4.02 &3.89 &3.95 &3.76 &3.86\\
&$^3B_1$ &2.48 &2.40 &2.39 &2.18 & &2.45 & & &2.48 &2.51 &2.52 &2.48 &2.44 &2.35 &2.31 &2.33\\
Silylidene &$^1A_2$ &2.11 &2.39 &2.37 &2.09 &2.21 &2.29 &2.16 &2.17 &2.15 &2.35 &2.35 &2.35 &2.24 &2.37 &1.87 &2.12\\
&$^1B_2$ &3.78 &3.91 &3.85 &3.66 &3.81 &3.88 &3.79 &3.80 &3.78 &3.98 &3.94 &3.91 &3.87 &3.88 &3.40 &3.64\\
\hline
\end{tabular}
\vspace{-0.3 cm}
\begin{flushleft}
\end{flushleft}
\end{sidewaystable}
\begin{table}[htp]
\scriptsize
\caption{Transition energies determined with various models for the radical set. All values are in eV and have been obtained with the {\AVTZ} basis set applying the FC approximation.}
\label{Table-S3}
\begin{tabular}{cc|c|cccc}
\hline
& &TBE & U-CCSD & RO-CCSD & U-CC3 & RO-CC3 \\
\hline
Allyl &$^2B_1$ &3.39 &3.70 &3.48 &3.48 &3.44 \\
&$^2A_1$ &4.99 &5.12 &5.01 &4.97 &4.95 \\
BeF &$^2\Pi$ &4.14 &4.18 &4.18 &4.15 &4.15 \\
&$^2\Sigma^+$ &6.21 &6.31 &6.31 &6.21 &6.21 \\
BeH &$^2\Pi$ &2.49 &2.51 &2.51 &2.50 &2.50 \\
&$^2\Pi$ &6.46 &6.47 &6.47 &6.46 &6.46 \\
BH$_2$ &$^2B_1$ &1.18 &1.20 &1.20 &1.19 &1.20 \\
CH &$^2\Delta$ &2.91 &3.18 &3.17 &3.11 &3.10 \\
&$^2\Sigma^-$ &3.29 &4.58 &4.39 &3.61 &3.55 \\
&$^2\Sigma^+$ &3.98 &5.47 &5.36 &4.45 &4.40 \\
CH$_3$ &$^2A_1'$ &5.85 &5.89 &5.87 &5.86 &5.85 \\
&$^2E'$ &6.96 &7.00 &6.98 &6.97 &6.97 \\
&$^2E'$ &7.18 &7.21 &7.20 &7.19 &7.19 \\
&$^2A_2''$ &7.65 &7.67 &7.66 &7.65 &7.65 \\
CN &$^2\Pi$ &1.34 &1.56 &1.34 &1.40 &1.36 \\
&$^2\Sigma^+$ &3.22 &3.54 &3.35 &3.31 &3.26 \\%CHECK
CNO &$^2\Sigma^+$ &1.61 &2.24 &2.25 &1.75 &1.77 \\%CHECK
&$^2\Pi$ &5.49 &5.68 &5.60 &5.52 &5.51 \\
CO$^+$ &$^2\Pi$ &3.28 &3.60 &3.29 &3.33 &3.29 \\
&$^2\Sigma^+$ &5.81 &6.21 &6.02 &5.76 &5.68 \\
F$_2$BO &$^2B_1$ &0.73 &0.74 &0.73 &0.71 &0.71 \\
&$^2A_1$ &2.80 &2.84 &2.83 &2.79 &2.79 \\
F$_2$BS &$^2B_1$ &0.51 &0.51 &0.49 &0.48 &0.48 \\
&$^2A_1$ &2.99 &3.03 &3.01 &2.94 &2.93 \\
H$_2$BO &$^2B_1$ &2.15 &2.14 &2.13 &2.17 &2.17 \\
&$^2A_1$ &3.49 &3.53 &3.51 &3.52 &3.52 \\
HCO &$^2A''$ &2.09 &2.14 &2.13 &2.10 &2.11 \\
&$^2A'$ &5.45 &5.54 &5.53 &5.44 &5.44 \\
HOC &$^2A''$ &0.92 &0.95 &0.93 &0.93 &0.93 \\
H$_2$PO &$^2A''$ &2.80 &2.91 &2.91 &2.83 &2.83 \\
&$^2A'$ &4.21 &4.26 &4.27 &4.21 &4.23 \\
H$_2$PS &$^2A''$ &1.16 &1.18 &1.14 &1.16 &1.15 \\
&$^2A'$ &2.72 &2.79 &2.77 &2.75 &2.75 \\
NCO &$^2\Sigma^+$ &2.89 &3.04 &2.94 &2.94 &2.86 \\
&$^2\Pi$ &4.73 &5.01 &5.02 &4.80 &4.81 \\
NH$_2$ &$^2A_1$ &2.12 &2.13 &2.12 &2.13 &2.12 \\
Nitromethyl &$^2B_2$ &2.05 &2.47 &2.46 &2.06 &2.05 \\
&$^2A_2$ &2.38 &2.71 &2.71 &2.47 &2.46 \\
&$^2A_1$ &2.56 &2.94 &2.93 &2.56 &2.55 \\
&$^2B_1$ &5.35 &5.59 &5.56 &5.38 &5.36 \\
NO &$^2\Sigma^+$&6.13 &6.23 &6.21 &6.13 &6.12 \\
&$^2\Sigma^+$ &7.29 &7.40 &7.38 &7.30 &7.28 \\
OH &$^2\Sigma^+$ &4.10 &4.14 &4.13 &4.13 &4.13 \\
&$^2\Sigma^-$ &8.02 &7.75 &7.76 &7.66 &7.66 \\
PH$_2$ &$^2A_1$ &2.77 &2.81 &2.78 &2.78 &2.77 \\
Vinyl &$^2A''$ &3.26 &3.51 &3.35 &3.34 &3.30 \\
&$^2A''$ &4.69 &4.91 &4.80 &4.76 &4.73 \\
&$^2A'$ &6.20 &6.38 &6.32 &6.22 &6.24 \\
\hline
\end{tabular}
\vspace{-0.3 cm}
\begin{flushleft}
\end{flushleft}
\end{table}
\clearpage
\section{Multi-reference approaches for CON}
\begin{table}[htp]
\caption{Vertical transition energies (eV) of CON. All calculations using a full valence active space of (15e,12o) and the {\AVTZ} basis set. NEVPT2
calculations are performed within the partially-contracted scheme whereas CASPT2 calculations use a level shift of 0.3 a.u. and a IPEA of 0.25 a.u.}
\label{Table-S4}
\begin{tabular}{ccccccc}
\hline
State & Active space & State-average & CASSCF & NEVPT2 & CASPT2 & MRCI \\
& ($a_1,b_1,b_2,a_2$) & ($A_1,B_1,B_2,A2$) \\
\hline
$^4\Pi(\pi\rightarrow\pi^\star)$ & (6,3,3,0) & (0,2,2,0) &3.01 &2.72 &2.74 &2.81\\
$^2\Pi(\pi\rightarrow\pi^\star)$ & (6,3,3,0) & (0,2,2,0) &3.94 &3.52 &3.55 &3.62\\
$^2\Sigma^+(n\rightarrow\pi^\star)$ & (6,3,3,0) & (1,1,1,0) &3.85 &3.81 &3.72 &3.83\\
$^2\Phi(\pi\rightarrow\pi^\star)$ & (6,3,3,0) & (0,2,2,0) &4.86 &4.32 &4.35 &4.44\\
\hline
\end{tabular}
\vspace{-0.3 cm}
\begin{flushleft}
\end{flushleft}
\end{table}
\clearpage
\section{Geometries}
\subsection{Exotic compounds}
Below, we provide the Cartesian coordinates of the exotic compounds investigated in this study.
These are given in atomic units (bohr) and they have been obtained at the \CC{3}(full)/{\AVTZ} level of theory.
\subsubsection{Carbonylfluoride (F$_2$CO)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -0.30652633
O 0.00000000 0.00000000 -2.52469534
F 0.00000000 2.00254958 1.16003038
F 0.00000000 -2.00254958 1.16003038
\end{verbatim}
\end{singlespace}
\subsubsection{CCl$_2$}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -1.60920674
Cl 0.00000000 2.65360612 0.27602958
Cl 0.00000000 -2.65360612 0.27602958
\end{verbatim}
\end{singlespace}
\subsubsection{CClF}
\begin{singlespace}
\begin{verbatim}
C 0.29776085 0.00000000 1.47969075
F 2.16980264 0.00000000 -0.10569879
Cl -2.46756349 0.00000000 -0.32822320
\end{verbatim}
\end{singlespace}
\subsubsection{CF$_2$}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -1.14170749
F 0.00000000 1.94810617 0.36114458
F 0.00000000 -1.94810617 0.36114458
\end{verbatim}
\end{singlespace}
\subsubsection{Difluorodiazirine (CF$_2$N$_2$)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -0.15283028
F 0.00000000 2.06077297 -1.57706828
F 0.00000000 -2.06077297 -1.57706828
N 1.20382241 0.00000000 2.20566821
N -1.20382241 0.00000000 2.20566821
\end{verbatim}
\end{singlespace}
\subsubsection{Formylfluoride (FHCO)}
\begin{singlespace}
\begin{verbatim}
C 0.00536098 0.00000000 0.75320959
O 2.17369813 0.00000000 0.22287752
H -0.83846350 0.00000000 2.62640974
F -1.84051320 0.00000000 -0.99373750
\end{verbatim}
\end{singlespace}
\subsubsection{HCCl}
\begin{singlespace}
\begin{verbatim}
H -1.88068369 0.00000000 -0.14323924
Cl 2.28559426 0.00000000 -0.43261163
C -0.40491057 0.00000000 1.32161964
\end{verbatim}
\end{singlespace}
\subsubsection{HCF}
\begin{singlespace}
\begin{verbatim}
C -0.13561085 0.00000000 1.20394474
F 1.85493976 0.00000000 -0.27610752
H -1.71932891 0.00000000 -0.18206846
\end{verbatim}
\end{singlespace}
\subsubsection{HCP}
\begin{singlespace}
\begin{verbatim}
H 0.00000000 0.00000000 -4.03090449
C 0.00000000 0.00000000 -2.01691641
P 0.00000000 0.00000000 0.91401621
\end{verbatim}
\end{singlespace}
\subsubsection{HPO}
\begin{singlespace}
\begin{verbatim}
H 0.31668637 0.00000000 0.14072725
P -0.80573521 0.00000000 2.65136926
O 1.43391190 0.00000000 4.38886277
\end{verbatim}
\end{singlespace}
\subsubsection{HPS}
\begin{singlespace}
\begin{verbatim}
H -2.56278959 0.00000000 2.36296006
P 0.09114182 0.00000000 1.82568543
S 0.07946992 0.00000000 -1.85778170
\end{verbatim}
\end{singlespace}
\subsubsection{HSiF}
\begin{singlespace}
\begin{verbatim}
Si -0.06438136 0.00000000 1.67253150
F 2.24990164 0.00000000 -0.33928119
H -2.18552027 0.00000000 -0.28748154
\end{verbatim}
\end{singlespace}
\subsubsection{SiCl$_2$}
\begin{singlespace}
\begin{verbatim}
Si 0.00000000 0.00000000 -1.78528322
Cl 0.00000000 3.04414528 0.71619419
Cl 0.00000000 -3.04414528 0.71619419
\end{verbatim}
\end{singlespace}
\subsubsection{Silylidene (H$_2$CSi)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -2.09539928
Si 0.00000000 0.00000000 1.14992930
H 0.00000000 1.70929524 -3.22894481
H 0.00000000 -1.70929524 -3.22894481
\end{verbatim}
\end{singlespace}
\clearpage
\subsection{Radicals}
Below, we provide the Cartesian coordinates of the radical compounds investigated in this study.
These are given in atomic units (bohr) and they have been obtained at the UCCSD(T)(full)/{\AVTZ} level of theory,
except when noted.
\subsubsection{Allyl (C$_3$H$_5$)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 0.83050732
C 0.00000000 2.30981224 -0.38722841
C 0.00000000 -2.30981224 -0.38722841
H 0.00000000 0.00000000 2.87547067
H 0.00000000 4.06036949 0.65560561
H 0.00000000 -4.06036949 0.65560561
H 0.00000000 2.41059890 -2.42703281
H 0.00000000 -2.41059890 -2.42703281
\end{verbatim}
\end{singlespace}
\subsubsection{BeF}
\begin{singlespace}
\begin{verbatim}
Be 0.00000000 0.00000000 -1.77936990
F 0.00000000 0.00000000 0.79083149
\end{verbatim}
\end{singlespace}
\subsubsection{BeH}
\begin{singlespace}
\begin{verbatim}
Be 0.00000000 0.00000000 0.25103976
H 0.00000000 0.00000000 -2.24485003
\end{verbatim}
\end{singlespace}
\subsubsection{BH$_2$}
\begin{singlespace}
\begin{verbatim}
B 0.00000000 0.00000000 0.14984923
H 0.00000000 2.01119016 -0.81846345
H 0.00000000 -2.01119016 -0.81846345
\end{verbatim}
\end{singlespace}
\subsubsection{CH}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -0.16245872
H 0.00000000 0.00000000 1.93436816
\end{verbatim}
\end{singlespace}
\subsubsection{CH$_3$}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 2.03379507
H 0.00000000 1.76131924 -1.01689753
H 0.00000000 -1.76131924 -1.01689753
\end{verbatim}
\end{singlespace}
\subsubsection{CN}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -1.18953886
N 0.00000000 0.00000000 1.01938091
\end{verbatim}
\end{singlespace}
\subsubsection{CNO}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -2.50680714
N 0.00000000 0.00000000 -0.22402176
O 0.00000000 0.00000000 2.07682752
\end{verbatim}
\end{singlespace}
\subsubsection{CON}
Optimized at the U-CCSDT/cc-pVTZ level.
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -2.44062558
O 0.00000000 0.00000000 -0.20455596
N 0.00000000 0.00000000 2.32515818
\end{verbatim}
\end{singlespace}
\clearpage
\subsubsection{CO$^+$}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -1.20324172
O 0.00000000 0.00000000 0.90271821
\end{verbatim}
\end{singlespace}
\subsubsection{F$_2$BO}
\begin{singlespace}
\begin{verbatim}
O 0.00000000 0.00000000 2.65260017
B 0.00000000 0.00000000 0.07681654
F 0.00000000 2.16433924 -1.13888019
F 0.00000000 -2.16433924 -1.13888019
\end{verbatim}
\end{singlespace}
\subsubsection{F$_2$BS}
\begin{singlespace}
\begin{verbatim}
S 0.00000000 0.00000000 2.64960984
B 0.00000000 0.00000000 -0.74406239
F 0.00000000 2.14169276 -2.01390354
F 0.00000000 -2.14169276 -2.01390354
\end{verbatim}
\end{singlespace}
\subsubsection{H$_2$BO}
\begin{singlespace}
\begin{verbatim}
O 0.00000000 0.00000000 1.17360276
B 0.00000000 0.00000000 -1.27133435
H 0.00000000 1.98370787 -2.36904602
H 0.00000000 -1.98370787 -2.36904602
\end{verbatim}
\end{singlespace}
\subsubsection{HCO}
\begin{singlespace}
\begin{verbatim}
H 0.00000000 -2.55038496 1.39798104
C 0.00000000 -1.17300976 -0.19046167
O 0.00000000 1.04073447 0.05480615
\end{verbatim}
\end{singlespace}
\subsubsection{HOC}
\begin{singlespace}
\begin{verbatim}
H 0.00000000 1.82002973 1.50851586
O 0.00000000 0.96467865 -0.12887834
C 0.00000000 -1.43868535 0.04508983
\end{verbatim}
\end{singlespace}
\subsubsection{H$_2$PO}
\begin{singlespace}
\begin{verbatim}
P 0.00000000 0.87766783 -0.10010856
O 0.00000000 -1.95912323 0.05701315
H 2.08101554 2.05955113 1.08591181
H -2.08101554 2.05955113 1.08591181
\end{verbatim}
\end{singlespace}
\subsubsection{H$_2$PS}
\begin{singlespace}
\begin{verbatim}
P 0.00000000 1.81994516 -0.10769248
S 0.00000000 -1.93707861 0.02086846
H 2.03762554 2.75934101 1.32385757
H -2.03762554 2.75934101 1.32385757
\end{verbatim}
\end{singlespace}
\subsubsection{NCO}
\begin{singlespace}
\begin{verbatim}
N 0.00000000 0.00000000 -2.39343558
C 0.00000000 0.00000000 -0.07238136
O 0.00000000 0.00000000 2.14968523
\end{verbatim}
\end{singlespace}
\subsubsection{NH$_2$}
\begin{singlespace}
\begin{verbatim}
N 0.00000000 0.00000000 0.15111603
H 0.00000000 1.51574744 -1.04982949
H 0.00000000 -1.51574744 -1.04982949
\end{verbatim}
\end{singlespace}
\subsubsection{Nitromethyl (CH$_2$-NO$_2$)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 0.00000000 -2.58417104
N 0.00000000 0.00000000 0.08692471
O 0.00000000 -2.06715629 1.15098225
O 0.00000000 2.06715629 1.15098225
H 0.00000000 1.81656349 -3.48616378
H 0.00000000 -1.81656349 -3.48616378
\end{verbatim}
\end{singlespace}
\subsubsection{NO}
\begin{singlespace}
\begin{verbatim}
N 0.00000000 0.00000000 -1.15775086
O 0.00000000 0.00000000 1.01357658
\end{verbatim}
\end{singlespace}
\subsubsection{OH}
\begin{singlespace}
\begin{verbatim}
O 0.00000000 0.00000000 -0.10864763
H 0.00000000 0.00000000 1.72431679
\end{verbatim}
\end{singlespace}
\subsubsection{PH$_2$}
\begin{singlespace}
\begin{verbatim}
P 0.00000000 0.00000000 0.11427641
H 0.00000000 1.91899987 -1.75604411
H 0.00000000 -1.91899987 -1.75604411
\end{verbatim}
\end{singlespace}
\subsubsection{Vinyl (C$_2$H$_3$)}
\begin{singlespace}
\begin{verbatim}
C 0.00000000 1.16769663 -0.04303146
C 0.00000000 -1.29945364 0.15810072
H 0.00000000 2.38429609 1.59801822
H 0.00000000 2.08759130 -1.87998309
H 0.00000000 -2.90307925 -1.08814513
\end{verbatim}
\end{singlespace}
\bibliography{biblio-new}
\end{document}