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Pierre-Francois Loos 2019-04-04 15:14:31 +02:00
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\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{\QP}{\textsc{quantum package}} \newcommand{\QP}{\textsc{quantum package}}
@ -51,11 +52,149 @@ The CCSD(T) calculations have been performed with Gaussian09 with standard thres
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-relativisticatomization 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 ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z})$).
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\section{Computational details} \section{Computational details}
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\begin{turnpage}
\begin{squeezetable}
\begin{table}
\caption{
\label{tab:AE}
Deviation from reference atomization energies ($\Delta \text{AE}$) in {\kcal} for various methods.}
\begin{ruledtabular}
\begin{tabular}{ldddddddddd}
&
& \mc{9}{c}{Deviation} \\
\cline{3-11}
& & \mc{3}{c}{cc-pVDZ} & \mc{3}{c}{cc-pVTZ} & \mc{3}{c}{cc-pVQZ} \\
\cline{3-5} \cline{6-8} \cline{9-11}
Molecule & \tabc{$\text{AE}_\text{ref}$\fnm[1]}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
\\
\hline
\ce{BeH} & 50.79 & -5.40 & -1.06 & 0.13 & -2.88 & -0.70 & 0.06 & -2.88 & -0.70 & 0.06 \\
\ce{C2H2} & 402.76 & -32.84 & -9.65 & -3.40 & -14.97 & -2.04 & 0.40 & -14.97 & -2.04 & 0.40 \\
\ce{C2H4} & 561.34 & -36.23 & -10.34 & -3.52 & -13.95 & -1.47 & 0.65 & -13.95 & -1.47 & 0.65 \\
\ce{C2H6} & 710.20 & -41.08 & -11.03 & -3.58 & -13.74 & -0.59 & 1.14 & -13.74 & -0.59 & 1.14 \\
\ce{CH} & 83.87 & -8.37 & -2.40 & -0.84 & -3.23 & -0.46 & 0.06 & -3.23 & -0.46 & 0.06 \\
\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 ^3B_1} & 189.74 & -12.40 & -3.06 & -0.91 & -5.46 & -0.66 & 0.08 & -5.46 & -0.66 & 0.08 \\
\ce{CH3} & 306.59 & -19.32 & -4.86 & -1.54 & -7.32 & -0.47 & 0.35 & -7.32 & -0.47 & 0.35 \\
\ce{CH3Cl} & 394.52 & -28.65 & -9.20 & -3.33 & -12.26 & -2.46 & -0.14 & -12.26 & -2.46 & -0.14 \\
\ce{CH4} & 418.87 & -23.65 & -5.87 & -1.82 & -7.85 & -0.04 & 0.71 & -7.85 & -0.04 & 0.71 \\
\ce{CN} & 180.06 & -22.19 & -9.29 & -4.04 & -9.37 & -2.86 & -0.66 & -9.37 & -2.86 & -0.66 \\
\ce{CO} & 258.88 & -17.69 & -7.25 & -2.85 & -7.61 & -1.92 & 0.19 & -7.61 & -1.92 & 0.19 \\
\ce{CO2} & 388.59 & -32.41 & -12.85 & -5.06 & -14.81 & -3.59 & 0.21 & -14.81 & -3.59 & 0.21 \\
\ce{CS} & 170.98 & -17.99 & -8.61 & -3.87 & -9.20 & -3.94 & -1.16 & -9.20 & -3.94 & -1.16 \\
\ce{Cl2} & 59.07 & -17.53 & -6.92 & -3.13 & -12.90 & -4.15 & -1.54 & -12.90 & -4.15 & -1.54 \\
\ce{ClF} & 62.57 & -20.15 & -7.50 & -3.33 & -15.66 & -4.79 & -1.81 & -15.66 & -4.79 & -1.81 \\
\ce{ClO} & 64.53 & -23.51 & -8.86 & -4.28 & -17.64 & -5.59 & -2.37 & -17.64 & -5.59 & -2.37 \\
\ce{F2} & 38.75 & -13.05 & -4.21 & -2.27 & -9.60 & -2.23 & -1.03 & -9.60 & -2.23 & -1.03 \\
\ce{H2CO} & 373.21 & -28.23 & -9.55 & -3.58 & -11.77 & -2.18 & 0.24 & -11.77 & -2.18 & 0.24 \\
\ce{H2O} & 232.56 & -23.76 & -7.46 & -2.64 & -12.58 & -2.70 & -0.41 & -12.58 & -2.70 & -0.41 \\
\ce{H2O2} & 268.65 & -33.10 & -10.64 & -4.25 & -16.97 & -3.26 & -0.47 & -16.97 & -3.26 & -0.47 \\
\ce{H2S} & 183.30 & -16.36 & -6.03 & -2.20 & -8.20 & -2.85 & -0.77 & -8.20 & -2.85 & -0.77 \\
\ce{H3COH} & 511.83 & -39.23 & -11.74 & -4.10 & -16.86 & -2.51 & 0.32 & -16.86 & -2.51 & 0.32 \\
\ce{H3CSH} & 473.49 & -36.11 & -11.81 & -4.28 & -15.76 & -3.58 & -0.42 & -15.76 & -3.58 & -0.42 \\
\ce{HCN} & 311.52 & -29.06 & -10.31 & -3.93 & -11.79 & -2.09 & 0.24 & -11.79 & -2.09 & 0.24 \\
\ce{HCO} & 278.28 & -23.23 & -8.64 & -3.41 & -10.56 & -2.67 & -0.20 & -10.56 & -2.67 & -0.20 \\
\ce{HCl} & 107.20 & -9.00 & -3.27 & -1.20 & -4.73 & -1.62 & -0.49 & -4.73 & -1.62 & -0.49 \\
\ce{HF} & 141.51 & -15.17 & -4.57 & -1.56 & -9.43 & -2.05 & -0.38 & -9.43 & -2.05 & -0.38 \\
\ce{HOCl} & 165.79 & -27.13 & -9.39 & -3.99 & -16.71 & -4.34 & -1.33 & -16.71 & -4.34 & -1.33 \\
\ce{Li2} & 24.20 & -1.51 & 0.16 & 1.69 & -0.36 & 0.21 & 0.67 & -0.36 & 0.21 & 0.67 \\
\ce{LiF} & 139.37 & -16.94 & -6.28 & -1.45 & -9.42 & -2.80 & -0.01 & -9.42 & -2.80 & -0.01 \\
\ce{LiH} & 57.90 & -5.91 & -0.94 & 0.34 & -2.49 & -0.01 & 0.33 & -2.49 & -0.01 & 0.33 \\
\ce{N2} & 227.44 & -27.51 & -11.11 & -4.66 & -11.10 & -2.60 & -0.26 & -11.10 & -2.60 & -0.26 \\
\ce{N2H4} & 436.70 & -49.83 & -16.11 & -5.78 & -21.00 & -3.47 & 0.04 & -21.00 & -3.47 & 0.04 \\
\ce{NH} & 82.79 & -11.42 & -3.60 & -1.32 & -4.83 & -0.79 & -0.15 & -4.83 & -0.79 & -0.15 \\
\ce{NH2} & 181.96 & -21.39 & -6.64 & -2.40 & -9.24 & -1.53 & -0.17 & -9.24 & -1.53 & -0.17 \\
\ce{NH3} & 297.07 & -29.63 & -8.93 & -3.10 & -12.84 & -1.93 & -0.02 & -12.84 & -1.93 & -0.02 \\
\ce{NO} & 152.19 & -20.59 & -8.79 & -3.86 & -8.92 & -2.64 & -0.53 & -8.92 & -2.64 & -0.53 \\
\ce{Na2} & 17.10 & -1.45 & 1.38 & 7.38 & -0.85 & 0.07 & 3.70 & -0.85 & 0.07 & 3.70 \\
\ce{NaCl} & 98.47 & -12.75 & -5.04 & -0.23 & -5.72 & -2.11 & 0.35 & -5.72 & -2.11 & 0.35 \\
\ce{O2} & 120.54 & -16.69 & -6.99 & -3.42 & -9.90 & -3.38 & -1.32 & -9.90 & -3.38 & -1.32 \\
\ce{OH} & 106.96 & -12.74 & -4.05 & -1.44 & -6.59 & -1.41 & -0.18 & -6.59 & -1.41 & -0.18 \\
\ce{P2} & 115.95 & -27.26 & -12.31 & -5.29 & -13.17 & -4.86 & -1.04 & -13.17 & -4.86 & -1.04 \\
\ce{PH2} & 153.97 & -16.75 & -5.93 & -2.14 & -7.81 & -2.43 & -0.48 & -7.81 & -2.43 & -0.48 \\
\ce{PH3} & 241.47 & -22.81 & -8.00 & -2.86 & -10.50 & -3.23 & -0.63 & -10.50 & -3.23 & -0.63 \\
\ce{S2} & 103.11 & -21.59 & -9.82 & -4.48 & -14.52 & -5.66 & -2.15 & -14.52 & -5.66 & -2.15 \\
\ce{SO} & 125.80 & -30.35 & -11.23 & -5.32 & -22.91 & -7.19 & -2.98 & -22.91 & -7.19 & -2.98 \\
\ce{SO2} & 259.77 & -73.75 & -27.66 & -13.33 & -56.56 & -18.44 & -7.90 & -56.56 & -18.44 & -7.90 \\
\ce{Si2} & 73.41 & -12.46 & -3.18 & 0.07 & -6.65 & -0.20 & 1.73 & -6.65 & -0.20 & 1.73 \\
\ce{Si2H6} & 535.47 & -42.67 & -14.71 & -4.94 & -20.94 & -6.44 & -1.18 & -20.94 & -6.44 & -1.18 \\
\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 ^3B_1} & 133.26 & -11.42 & -3.93 & -1.25 & -7.75 & -3.10 & -1.00 & -7.75 & -3.10 & -1.00 \\
\ce{SiH3} & 228.08 & -17.63 & -5.94 & -1.91 & -8.92 & -2.97 & -0.65 & -8.92 & -2.97 & -0.65 \\
\ce{SiH4} & 324.59 & -23.03 & -7.65 & -2.44 & -10.85 & -3.35 & -0.59 & -10.85 & -3.35 & -0.59 \\
\ce{SiO} & 192.36 & -31.99 & -11.69 & -5.33 & -21.42 & -6.15 & -2.06 & -21.42 & -6.15 & -2.06 \\
\end{tabular}
\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{squeezetable}
\end{turnpage}
\bibliography{../G2_srDFT} \bibliography{../G2_srDFT}