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Pierre-Francois Loos 2019-04-10 11:40:42 +02:00
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Manuscript/G2-srDFT.tex
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@ -135,7 +135,7 @@ We report a universal density-based basis-set incompleteness correction that can
The present correction relies on a short-range correlation density functional (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error. The present correction relies on a short-range correlation density functional (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error.
Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ which automatically adapts to the basis-set and accounts for the non-homogeneity of the incompleteness error in real space. Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ which automatically adapts to the basis-set and accounts for the non-homogeneity of the incompleteness error in real space.
As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization energies near the CBS limit for the G2-1 set of molecules with compact Gaussian basis sets. As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization energies near the CBS limit for the G2-1 set of molecules with compact Gaussian basis sets.
For example, our basis-set corrected CCSD(T)+LDA/cc-pVTZ and CCSD(T)+PBE/cc-pVTZ methods return mean absolute deviations of \titou{X.XX} and \titou{X.XX} kcal/mol, respectively, compared to CBS atomization energies. For example, our basis-set corrected CCSD(T)+LDA/cc-pVTZ and CCSD(T)+PBE/cc-pVTZ methods return mean absolute deviations of 2.89 and 2.46 kcal/mol, respectively, compared to CCSD(T)/CBS atomization energies, while these values drop below 1 {\kcal} with cc-pVQZ.
\end{abstract} \end{abstract}
\maketitle \maketitle

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Manuscript/SI/G2_srDFT-SI.tex
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@ -15,7 +15,7 @@
\newcommand{\fnt}{\footnotetext} \newcommand{\fnt}{\footnotetext}
\newcommand{\mr}{\multirow} \newcommand{\mr}{\multirow}
\newcommand{\SI}{\textcolor{blue}{supplementary material}} \newcommand{\SI}{\textcolor{blue}{supplementary material}}
\newcommand{\kcal}{kcal.mol$^{-1}$} \newcommand{\kcal}{kcal/mol}
\newcommand{\QP}{\textsc{quantum package}} \newcommand{\QP}{\textsc{quantum package}}
@ -44,14 +44,14 @@
\maketitle \maketitle
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Computational details} %\section{Computational details}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
All the geometries have been extracted from Ref.~\onlinecite{HauJanScu-JCP-2009} and have performed at the B3LYP/6-31G(2df,p) level of theory. %All the geometries have been extracted from Ref.~\onlinecite{HauJanScu-JCP-2009} and have performed at the B3LYP/6-31G(2df,p) level of theory.
The CCSD(T) calculations have been performed with Gaussian09 with standard threshold values. \cite{g09} %The CCSD(T) calculations have been performed with Gaussian09 with standard threshold values. \cite{g09}
Frozen core calculations are defined as such: a \ce{He} core is frozen from \ce{B} to \ce{Mg}, while a \ce{Ne} core is frozen from \ce{Al} to \ce{Xe}. %Frozen core calculations are defined as such: a \ce{He} core is frozen from \ce{B} to \ce{Mg}, while a \ce{Ne} core is frozen from \ce{Al} to \ce{Xe}.
RS-DFT calculations are performed with {\QP}. \cite{QP2} %RS-DFT calculations are performed with {\QP}. \cite{QP2}
For the quadrature grid, we employ ... radial and angular points. %For the quadrature grid, we employ ... radial and angular points.
The reference values for the atomization energies are extracted from Ref.~\onlinecite{HauKlo-JCP-12} and corresponds to frozen-core non-relativistic atomization energies obtained at the CCSD(T)(F12)/cc-pVQZ-F12 level of theory corrected for higher-excitation contributions ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z})$). %The reference values for the atomization energies are extracted from Ref.~\onlinecite{HauKlo-JCP-12} and corresponds to frozen-core non-relativistic atomization energies obtained at the CCSD(T)(F12)/cc-pVQZ-F12 level of theory corrected for higher-excitation contributions ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z})$).
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Computational details} \section{Computational details}
@ -62,140 +62,81 @@ The reference values for the atomization energies are extracted from Ref.~\onlin
\begin{table} \begin{table}
\caption{ \caption{
\label{tab:AE} \label{tab:AE}
Deviation from reference atomization energies ($\Delta \text{AE}$) in {\kcal} for various methods.} Deviation from the reference CBS atomization energies ($\Delta \text{AE}$) in {\kcal} for various methods.}
\begin{ruledtabular} \begin{ruledtabular}
\begin{tabular}{ldddddddddd} \begin{tabular}{lddddddddddd}
& &
& \mc{9}{c}{Deviation} \\ & \mc{10}{c}{Deviation from CBS atomization energies} \\
\cline{3-11} \cline{3-12}
& & \mc{3}{c}{cc-pVDZ} & \mc{3}{c}{cc-pVTZ} & \mc{3}{c}{cc-pVQZ} \\ & & \mc{4}{c}{CCSD(T)} & \mc{3}{c}{CCSD(T)+LDA} & \mc{3}{c}{CCSD(T)+PBE} \\
\cline{3-5} \cline{6-8} \cline{9-11} \cline{3-6} \cline{7-9} \cline{10-12}
Molecule & \tabc{$\text{AE}_\text{ref}$\fnm[1]} Molecule & \tabc{CCSD(T)/CBS}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)} & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)} & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)} & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ}
\\ \\
\hline \hline
\ce{BeH} & 50.79 & -5.40 & -1.06 & 0.13 & -2.88 & -0.70 & 0.06 & -2.88 & -0.70 & 0.06 \\ \ce{BeH} & 50.12 & -4.87 & -1.52 & -0.40 & -0.19 & -2.24 & -0.54 & 0.\times 10^{-2} & -2.24 & -0.54 & 0.00 \\
\ce{C2H2} & 402.76 & -32.84 & -9.65 & -3.40 & -14.97 & -2.04 & 0.40 & -14.97 & -2.04 & 0.40 \\ \ce{C2H2} & 403.00 & -33.08 & -9.89 & -3.64 & -1.76 & -15.21 & -2.27 & 0.16 & -15.21 & -2.27 & 0.16 \\
\ce{C2H4} & 561.34 & -36.23 & -10.34 & -3.52 & -13.95 & -1.47 & 0.65 & -13.95 & -1.47 & 0.65 \\ \ce{C2H4} & 561.69 & -36.58 & -10.70 & -3.87 & -1.84 & -14.30 & -1.82 & 0.30 & -14.30 & -1.82 & 0.30 \\
\ce{C2H6} & 710.20 & -41.08 & -11.03 & -3.58 & -13.74 & -0.59 & 1.14 & -13.74 & -0.59 & 1.14 \\ \ce{C2H6} & 710.81 & -41.69 & -11.64 & -4.19 & -2.03 & -14.35 & -1.19 & 0.54 & -14.35 & -1.19 & 0.54 \\
\ce{CH} & 83.87 & -8.37 & -2.40 & -0.84 & -3.23 & -0.46 & 0.06 & -3.23 & -0.46 & 0.06 \\ \ce{CH} & 83.89 & -8.39 & -2.42 & -0.86 & -0.39 & -3.24 & -0.48 & 0.05 & -3.24 & -0.48 & 0.05 \\
\ce{CH2 ^1A_1} & 180.62 & -15.24 & -4.30 & -1.52 & -5.80 & -0.72 & 0.11 & -5.80 & -0.72 & 0.11 \\ \ce{CH2 $^1A_1$} & 180.61 & -15.23 & -4.29 & -1.51 & -0.68 & -5.80 & -0.72 & 0.12 & -5.80 & -0.72 & 0.12 \\
\ce{CH2 ^3B_1} & 189.74 & -12.40 & -3.06 & -0.91 & -5.46 & -0.66 & 0.08 & -5.46 & -0.66 & 0.08 \\ \ce{CH2 $^3B_1$} & 189.94 & -12.60 & -3.25 & -1.11 & -0.51 & -5.65 & -0.86 & -0.12 & -5.65 & -0.86 & -0.12 \\
\ce{CH3} & 306.59 & -19.32 & -4.86 & -1.54 & -7.32 & -0.47 & 0.35 & -7.32 & -0.47 & 0.35 \\ \ce{CH3} & 306.81 & -19.55 & -5.08 & -1.77 & -0.83 & -7.54 & -0.69 & 0.12 & -7.54 & -0.69 & 0.12 \\
\ce{CH3Cl} & 394.52 & -28.65 & -9.20 & -3.33 & -12.26 & -2.46 & -0.14 & -12.26 & -2.46 & -0.14 \\ \ce{CH3Cl} & 395.02 & -29.15 & -9.70 & -3.83 & -1.72 & -12.76 & -2.96 & -0.64 & -12.76 & -2.96 & -0.64 \\
\ce{CH4} & 418.87 & -23.65 & -5.87 & -1.82 & -7.85 & -0.04 & 0.71 & -7.85 & -0.04 & 0.71 \\ \ce{CH4} & 419.19 & -23.97 & -6.19 & -2.14 & -1.03 & -8.17 & -0.37 & 0.38 & -8.17 & -0.37 & 0.38 \\
\ce{CN} & 180.06 & -22.19 & -9.29 & -4.04 & -9.37 & -2.86 & -0.66 & -9.37 & -2.86 & -0.66 \\ \ce{CN} & 179.32 & -21.44 & -8.55 & -3.30 & -1.63 & -8.63 & -2.11 & 0.09 & -8.63 & -2.11 & 0.09 \\
\ce{CO} & 258.88 & -17.69 & -7.25 & -2.85 & -7.61 & -1.92 & 0.19 & -7.61 & -1.92 & 0.19 \\ \ce{CO} & 258.64 & -17.46 & -7.01 & -2.62 & -1.33 & -7.38 & -1.69 & 0.42 & -7.38 & -1.69 & 0.42 \\
\ce{CO2} & 388.59 & -32.41 & -12.85 & -5.06 & -14.81 & -3.59 & 0.21 & -14.81 & -3.59 & 0.21 \\ \ce{CO2} & 388.29 & -32.10 & -12.54 & -4.75 & -2.39 & -14.50 & -3.28 & 0.52 & -14.50 & -3.28 & 0.52 \\
\ce{CS} & 170.98 & -17.99 & -8.61 & -3.87 & -9.20 & -3.94 & -1.16 & -9.20 & -3.94 & -1.16 \\ \ce{CS} & 170.82 & -17.82 & -8.45 & -3.71 & -1.47 & -9.04 & -3.78 & -1.0 & -9.04 & -3.78 & -1.0 \\
\ce{Cl2} & 59.07 & -17.53 & -6.92 & -3.13 & -12.90 & -4.15 & -1.54 & -12.90 & -4.15 & -1.54 \\ \ce{Cl2} & 59.33 & -17.79 & -7.18 & -3.39 & -1.28 & -13.16 & -4.41 & -1.80 & -13.16 & -4.41 & -1.80 \\
\ce{ClF} & 62.57 & -20.15 & -7.50 & -3.33 & -15.66 & -4.79 & -1.81 & -15.66 & -4.79 & -1.81 \\ \ce{ClF} & 62.43 & -20.00 & -7.36 & -3.18 & -1.19 & -15.52 & -4.76 & -1.66 & -15.52 & -4.76 & -1.66 \\
\ce{ClO} & 64.53 & -23.51 & -8.86 & -4.28 & -17.64 & -5.59 & -2.37 & -17.64 & -5.59 & -2.37 \\ \ce{ClO} & 64.35 & -23.33 & -8.68 & -4.09 & -1.62 & -17.46 & -5.40 & -2.19 & -17.46 & -5.40 & -2.19 \\
\ce{F2} & 38.75 & -13.05 & -4.21 & -2.27 & -9.60 & -2.23 & -1.03 & -9.60 & -2.23 & -1.03 \\ \ce{F2} & 38.24 & -12.53 & -3.70 & -1.76 & -0.88 & -9.09 & -1.72 & -0.52 & -9.09 & -1.72 & -0.52 \\
\ce{H2CO} & 373.21 & -28.23 & -9.55 & -3.58 & -11.77 & -2.18 & 0.24 & -11.77 & -2.18 & 0.24 \\ \ce{H2CO} & 373.18 & -28.21 & -9.53 & -3.55 & -1.70 & -11.74 & -2.16 & 0.26 & -11.74 & -2.16 & 0.26 \\
\ce{H2O} & 232.56 & -23.76 & -7.46 & -2.64 & -12.58 & -2.70 & -0.41 & -12.58 & -2.70 & -0.41 \\ \ce{H2O} & 232.78 & -23.97 & -7.67 & -2.85 & -1.21 & -12.79 & -2.92 & -0.62 & -12.79 & -2.92 & -0.62 \\
\ce{H2O2} & 268.65 & -33.10 & -10.64 & -4.25 & -16.97 & -3.26 & -0.47 & -16.97 & -3.26 & -0.47 \\ \ce{H2O2} & 268.77 & -33.22 & -10.75 & -4.37 & -2.09 & -17.09 & -3.37 & -0.59 & -17.09 & -3.37 & -0.59 \\
\ce{H2S} & 183.30 & -16.36 & -6.03 & -2.20 & -8.20 & -2.85 & -0.77 & -8.20 & -2.85 & -0.77 \\ \ce{H2S} & 183.36 & -16.42 & -6.09 & -2.26 & -0.79 & -8.26 & -2.91 & -0.83 & -8.26 & -2.91 & -0.83 \\
\ce{H3COH} & 511.83 & -39.23 & -11.74 & -4.10 & -16.86 & -2.51 & 0.32 & -16.86 & -2.51 & 0.32 \\ \ce{H3COH} & 512.25 & -39.65 & -12.16 & -4.52 & -2.10 & -17.28 & -2.93 & -0.1 & -17.28 & -2.93 & -0.1 \\
\ce{H3CSH} & 473.49 & -36.11 & -11.81 & -4.28 & -15.76 & -3.58 & -0.42 & -15.76 & -3.58 & -0.42 \\ \ce{H3CSH} & 473.92 & -36.54 & -12.24 & -4.71 & -1.98 & -16.19 & -4.00 & -0.85 & -16.19 & -4.00 & -0.85 \\
\ce{HCN} & 311.52 & -29.06 & -10.31 & -3.93 & -11.79 & -2.09 & 0.24 & -11.79 & -2.09 & 0.24 \\ \ce{HCN} & 311.54 & -29.08 & -10.32 & -3.95 & -1.95 & -11.81 & -2.11 & 0.22 & -11.81 & -2.11 & 0.22 \\
\ce{HCO} & 278.28 & -23.23 & -8.64 & -3.41 & -10.56 & -2.67 & -0.20 & -10.56 & -2.67 & -0.20 \\ \ce{HCO} & 277.92 & -22.87 & -8.28 & -3.06 & -1.46 & -10.20 & -2.31 & 0.16 & -10.20 & -2.31 & 0.16 \\
\ce{HCl} & 107.20 & -9.00 & -3.27 & -1.20 & -4.73 & -1.62 & -0.49 & -4.73 & -1.62 & -0.49 \\ \ce{HCl} & 107.31 & -9.11 & -3.37 & -1.31 & -0.48 & -4.84 & -1.73 & -0.60 & -4.84 & -1.73 & -0.60 \\
\ce{HF} & 141.51 & -15.17 & -4.57 & -1.56 & -9.43 & -2.05 & -0.38 & -9.43 & -2.05 & -0.38 \\ \ce{HF} & 141.67 & -15.33 & -4.73 & -1.72 & -0.73 & -9.59 & -2.21 & -0.53 & -9.59 & -2.21 & -0.53 \\
\ce{HOCl} & 165.79 & -27.13 & -9.39 & -3.99 & -16.71 & -4.34 & -1.33 & -16.71 & -4.34 & -1.33 \\ \ce{HOCl} & 165.85 & -27.19 & -9.45 & -4.05 & -1.68 & -16.76 & -4.40 & -1.38 & -16.76 & -4.40 & -1.38 \\
\ce{Li2} & 24.20 & -1.51 & 0.16 & 1.69 & -0.36 & 0.21 & 0.67 & -0.36 & 0.21 & 0.67 \\ \ce{Li2} & 24.10 & -1.64 & -0.37 & -0.08 & -0.04 & -0.47 & 0.05 & 0.09 & -0.47 & 0.05 & 0.09 \\
\ce{LiF} & 139.37 & -16.94 & -6.28 & -1.45 & -9.42 & -2.80 & -0.01 & -9.42 & -2.80 & -0.01 \\ \ce{LiF} & 138.33 & -15.98 & -6.20 & -2.02 & -1.0 & -8.50 & -2.56 & -0.06 & -8.50 & -2.56 & -0.06 \\
\ce{LiH} & 57.90 & -5.91 & -0.94 & 0.34 & -2.49 & -0.01 & 0.33 & -2.49 & -0.01 & 0.33 \\ \ce{LiH} & 57.70 & -5.80 & -1.34 & -0.43 & -0.20 & -2.36 & -0.16 & 0.07 & -2.36 & -0.16 & 0.07 \\
\ce{N2} & 227.44 & -27.51 & -11.11 & -4.66 & -11.10 & -2.60 & -0.26 & -11.10 & -2.60 & -0.26 \\ \ce{N2} & 227.18 & -27.25 & -10.85 & -4.40 & -2.15 & -10.85 & -2.34 & -0.\times 10^{-2} & -10.85 & -2.34 & 0.00 \\
\ce{N2H4} & 436.70 & -49.83 & -16.11 & -5.78 & -21.00 & -3.47 & 0.04 & -21.00 & -3.47 & 0.04 \\ \ce{N2H4} & 437.39 & -50.52 & -16.80 & -6.47 & -2.99 & -21.69 & -4.16 & -0.66 & -21.69 & -4.16 & -0.66 \\
\ce{NH} & 82.79 & -11.42 & -3.60 & -1.32 & -4.83 & -0.79 & -0.15 & -4.83 & -0.79 & -0.15 \\ \ce{NH} & 82.86 & -11.49 & -3.67 & -1.40 & -0.63 & -4.91 & -0.87 & -0.23 & -4.91 & -0.87 & -0.23 \\
\ce{NH2} & 181.96 & -21.39 & -6.64 & -2.40 & -9.24 & -1.53 & -0.17 & -9.24 & -1.53 & -0.17 \\ \ce{NH2} & 182.14 & -21.58 & -6.83 & -2.59 & -1.16 & -9.43 & -1.72 & -0.36 & -9.43 & -1.72 & -0.36 \\
\ce{NH3} & 297.07 & -29.63 & -8.93 & -3.10 & -12.84 & -1.93 & -0.02 & -12.84 & -1.93 & -0.02 \\ \ce{NH3} & 297.46 & -30.02 & -9.32 & -3.49 & -1.54 & -13.23 & -2.33 & -0.41 & -13.23 & -2.33 & -0.41 \\
\ce{NO} & 152.19 & -20.59 & -8.79 & -3.86 & -8.92 & -2.64 & -0.53 & -8.92 & -2.64 & -0.53 \\ \ce{NO} & 151.73 & -20.13 & -8.33 & -3.40 & -1.66 & -8.46 & -2.18 & -0.07 & -8.46 & -2.18 & -0.07 \\
\ce{Na2} & 17.10 & -1.45 & 1.38 & 7.38 & -0.85 & 0.07 & 3.70 & -0.85 & 0.07 & 3.70 \\ \ce{Na2} & 16.44 & -1.14 & -0.21 & -0.11 & -0.03 & -0.22 & 0.08 & 0.02 & -0.22 & 0.08 & 0.02 \\
\ce{NaCl} & 98.47 & -12.75 & -5.04 & -0.23 & -5.72 & -2.11 & 0.35 & -5.72 & -2.11 & 0.35 \\ \ce{NaCl} & 99.61 & -13.83 & -6.33 & -2.63 & -1.16 & -6.70 & -3.05 & -0.88 & -6.70 & -3.05 & -0.88 \\
\ce{O2} & 120.54 & -16.69 & -6.99 & -3.42 & -9.90 & -3.38 & -1.32 & -9.90 & -3.38 & -1.32 \\ \ce{O2} & 119.64 & -15.78 & -6.09 & -2.52 & -1.23 & -9.00 & -2.47 & -0.41 & -9.00 & -2.47 & -0.41 \\
\ce{OH} & 106.96 & -12.74 & -4.05 & -1.44 & -6.59 & -1.41 & -0.18 & -6.59 & -1.41 & -0.18 \\ \ce{OH} & 107.08 & -12.86 & -4.17 & -1.57 & -0.69 & -6.71 & -1.54 & -0.30 & -6.71 & -1.54 & -0.30 \\
\ce{P2} & 115.95 & -27.26 & -12.31 & -5.29 & -13.17 & -4.86 & -1.04 & -13.17 & -4.86 & -1.04 \\ \ce{P2} & 115.68 & -26.99 & -12.04 & -5.02 & -2.05 & -12.90 & -4.59 & -0.77 & -12.90 & -4.59 & -0.77 \\
\ce{PH2} & 153.97 & -16.75 & -5.93 & -2.14 & -7.81 & -2.43 & -0.48 & -7.81 & -2.43 & -0.48 \\ \ce{PH2} & 153.91 & -16.69 & -5.87 & -2.08 & -0.77 & -7.75 & -2.37 & -0.42 & -7.75 & -2.37 & -0.42 \\
\ce{PH3} & 241.47 & -22.81 & -8.00 & -2.86 & -10.50 & -3.23 & -0.63 & -10.50 & -3.23 & -0.63 \\ \ce{PH3} & 241.49 & -22.83 & -8.02 & -2.88 & -1.04 & -10.51 & -3.25 & -0.65 & -10.51 & -3.25 & -0.65 \\
\ce{S2} & 103.11 & -21.59 & -9.82 & -4.48 & -14.52 & -5.66 & -2.15 & -14.52 & -5.66 & -2.15 \\ \ce{S2} & 103.07 & -21.55 & -9.78 & -4.44 & -1.68 & -14.48 & -5.62 & -2.11 & -14.48 & -5.62 & -2.11 \\
\ce{SO} & 125.80 & -30.35 & -11.23 & -5.32 & -22.91 & -7.19 & -2.98 & -22.91 & -7.19 & -2.98 \\ \ce{SO} & 125.12 & -29.67 & -10.55 & -4.65 & -1.51 & -22.23 & -6.51 & -2.30 & -22.23 & -6.51 & -2.30 \\
\ce{SO2} & 259.77 & -73.75 & -27.66 & -13.33 & -56.56 & -18.44 & -7.90 & -56.56 & -18.44 & -7.90 \\ \ce{SO2} & 258.09 & -72.08 & -25.99 & -11.66 & -3.46 & -54.88 & -16.77 & -6.22 & -54.88 & -16.77 & -6.22 \\
\ce{Si2} & 73.41 & -12.46 & -3.18 & 0.07 & -6.65 & -0.20 & 1.73 & -6.65 & -0.20 & 1.73 \\ \ce{Si2} & 75.74 & -14.79 & -5.51 & -2.25 & -0.93 & -8.98 & -2.52 & -0.60 & -8.98 & -2.52 & -0.60 \\
\ce{Si2H6} & 535.47 & -42.67 & -14.71 & -4.94 & -20.94 & -6.44 & -1.18 & -20.94 & -6.44 & -1.18 \\ \ce{Si2H6} & 535.58 & -42.77 & -14.82 & -5.05 & -1.77 & -21.04 & -6.55 & -1.29 & -21.04 & -6.55 & -1.29 \\
\ce{SiH2 ^1A_1} & 153.68 & -13.21 & -4.31 & -1.48 & -8.00 & -2.78 & -0.84 & -8.00 & -2.78 & -0.84 \\ \ce{SiH2 $^1A_1$} & 153.66 & -13.20 & -4.29 & -1.47 & -0.50 & -7.98 & -2.76 & -0.83 & -7.98 & -2.76 & -0.83 \\
\ce{SiH2 ^3B_1} & 133.26 & -11.42 & -3.93 & -1.25 & -7.75 & -3.10 & -1.00 & -7.75 & -3.10 & -1.00 \\ \ce{SiH2 $^3B_1$} & 133.17 & -11.32 & -3.83 & -1.15 & -0.37 & -7.66 & -3.01 & -0.91 & -7.66 & -3.01 & -0.91 \\
\ce{SiH3} & 228.08 & -17.63 & -5.94 & -1.91 & -8.92 & -2.97 & -0.65 & -8.92 & -2.97 & -0.65 \\ \ce{SiH3} & 227.99 & -17.54 & -5.85 & -1.82 & -0.59 & -8.83 & -2.88 & -0.56 & -8.83 & -2.88 & -0.56 \\
\ce{SiH4} & 324.59 & -23.03 & -7.65 & -2.44 & -10.85 & -3.35 & -0.59 & -10.85 & -3.35 & -0.59 \\ \ce{SiH4} & 324.59 & -23.03 & -7.65 & -2.44 & -0.78 & -10.85 & -3.35 & -0.58 & -10.85 & -3.35 & -0.58 \\
\ce{SiO} & 192.36 & -31.99 & -11.69 & -5.33 & -21.42 & -6.15 & -2.06 & -21.42 & -6.15 & -2.06 \\ \ce{SiO} & 191.48 & -31.12 & -10.81 & -4.45 & -1.61 & -20.54 & -5.27 & -1.19 & -20.54 & -5.27 & -1.19 \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\fnt[1]{Reference frozen-core non-relativistic atomization energies from Ref.~\onlinecite{HauKlo-JCP-12} obtained at the CCSD(T)(F12)/cc-pVQZ-F12 level of theory corrected for higher-excitation contributions ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z}$).}
\end{table} \end{table}
\end{squeezetable} \end{squeezetable}
\end{turnpage} \end{turnpage}
\bibliography{../G2_srDFT} \bibliography{../G2_srDFT}
\end{document} \end{document}

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