725 lines
26 KiB
TeX
725 lines
26 KiB
TeX
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\documentclass[journal=jctcce,manuscript=letter,layout=traditional]{achemso}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,hyperref,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable}
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\usepackage[version=4]{mhchem}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\mr}{\multirow}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\EexCI}{E_\text{exCI}}
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\newcommand{\EsCI}{E_\text{sCI}}
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\newcommand{\EPT}{E_\text{PT2}}
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\newcommand{\PsisCI}{\Psi_\text{sCI}}
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\newcommand{\Ndet}{N_\text{det}}
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\newcommand{\ex}[4]{{#1}\,$^{#2}$#3$_{#4}$}
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% methods
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\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{\CI}{CI}
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\newcommand{\sCI}{sCI}
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\newcommand{\exCI}{exCI}
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\newcommand{\FCI}{FCI}
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% basis
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\newcommand{\Pop}{6-31+G(d)}
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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{\ACVQZ}{\emph{aug}-cc-pCVQZ}
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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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% units
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\Ryd}{\mathrm{R}}
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\newcommand{\Val}{\mathrm{V}}
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\newcommand{\Fl}{\mathrm{F}}
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\newcommand{\ra}{\rightarrow}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\si}{\sigma}
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\newcommand{\sis}{\sigma^\star}
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\newcommand{\SI}{Supporting Information}
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\setcounter{table}{0}
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\setcounter{figure}{0}
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\setcounter{page}{1}
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\setcounter{equation}{0}
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\renewcommand{\thepage}{S\arabic{page}}
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\renewcommand{\thefigure}{S\arabic{figure}}
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\renewcommand{\theequation}{S\arabic{equation}}
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\renewcommand{\thetable}{S\arabic{table}}
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\renewcommand{\thesection}{S\arabic{section}}
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\renewcommand\floatpagefraction{.99}
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\renewcommand\topfraction{.99}
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\renewcommand\bottomfraction{.99}
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\renewcommand\textfraction{.01}
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\title{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals\\Supporting Information}
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\author{Pierre-Fran{\c c}ois Loos}
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\email{loos@irsamc.ups-tlse.fr}
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\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\author{Anthony Scemama}
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\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\author{Martial Boggio-Pasqua}
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\affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}
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\author{Denis Jacquemin}
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\email{Denis.Jacquemin@univ-nantes.fr}
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\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}
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\begin{document}
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\clearpage
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\section{Basis set and frozen-core effects}
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\begin{sidewaystable}[htp]
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\scriptsize
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\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.}
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\label{Table-S1}
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\begin{tabular}{cc|cccccccc}
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\hline
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& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
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& &FC & FC & FC & FC & SC & Full & Full & FC \\
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\hline
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Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
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& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
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CCl$_2$ & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
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& $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\
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& $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\
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& $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\
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CClF & $^1A''$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\
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CF$_2$ & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\
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& $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\
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Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\
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&$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\
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&$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\
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&$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\
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&$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\
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&$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\
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Formylfluoride & $^1A''$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\
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& $^3A''$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\
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HCCl & $^1A''$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\
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HCF &$^1A''$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\
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HCP & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\
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& $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\
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& $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\
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& $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\
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HPO & $^1A''$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\
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HPS & $^1A''$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\
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HSiF & $^1A''$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\
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SiCl$_2$ &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\
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&$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\
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Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\
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&$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\
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\hline
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\end{tabular}
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\vspace{-0.3 cm}
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\begin{flushleft}
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\end{flushleft}
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\end{sidewaystable}
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\clearpage
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\begin{figure}[htp]
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\includegraphics[scale=1.05,viewport=2.8cm 22.3cm 18.3cm 27.5cm,clip]{Figure-S1.pdf}
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\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
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for the data listed in Table \ref{Table-S1}. Note the different $Y$ scales.}
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\label{Fig-S1}
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\end{figure}
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\begin{figure}[htp]
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\includegraphics[scale=1.05,viewport=2.8cm 22.3cm 18.3cm 27.5cm,clip]{Figure-S2.pdf}
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\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
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for the data listed in Table 3 of the main text. Note the different $Y$ scales.}
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\label{Fig-S2}
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\end{figure}
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\clearpage
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\section{Benchmark data}
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\begin{sidewaystable}[htp]
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\scriptsize
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\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.}
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\label{Table-S2}
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\begin{tabular}{cc|c|ccccccccccccccc}
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\hline
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& &TBE & \rotatebox{90}{CIS(D)} & \rotatebox{90}{CC2} & \rotatebox{90}{EOM-MP2} & \rotatebox{90}{STEOM-CCSD} & \rotatebox{90}{CCSD} & \rotatebox{90}{CCSDR(3)} &
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\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)}
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& \rotatebox{90}{ADC(3)} & \rotatebox{90}{ADC(2.5)} \\
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\hline
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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\\
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& $^3A_2$ &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\\
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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\\
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& $^1A_2$ &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\\
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& $^3B_1$ &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\\
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& $^3A_2$ &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\\
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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\\
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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\\
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& $^3B_1$ &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\\
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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\\
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&$^1A_2$ &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\\
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&$^1B_2$ &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\\
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&$^3B_1$ &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\\
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&$^3B_2$ &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\\
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&$^3B_1$ &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\\
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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\\
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& $^3A''$ &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\\
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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\\
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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\\
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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\\
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& $^1\Delta$ &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\\
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& $^3\Sigma^+$&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\\
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& $^3\Delta$ &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\\
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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\\
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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\\
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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\\
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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\\
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&$^3B_1$ &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\\
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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\\
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&$^1B_2$ &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\\
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\hline
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\end{tabular}
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\vspace{-0.3 cm}
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\begin{flushleft}
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\end{flushleft}
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\end{sidewaystable}
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\begin{table}[htp]
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\scriptsize
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\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.}
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\label{Table-S3}
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\begin{tabular}{cc|c|cccc}
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\hline
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& &TBE & U-CCSD & RO-CCSD & U-CC3 & RO-CC3 \\
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\hline
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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}
|
||
|
|
|