Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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@ -15,6 +15,7 @@
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\mr}{\multirow}
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\newcommand{\SI}{\textcolor{blue}{supplementary material}}
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\newcommand{\kcal}{kcal.mol$^{-1}$}
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\newcommand{\QP}{\textsc{quantum package}}
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@ -51,11 +52,149 @@ The CCSD(T) calculations have been performed with Gaussian09 with standard thres
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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}.
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RS-DFT calculations are performed with {\QP}. \cite{QP2}
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For the quadrature grid, we employ ... radial and angular points.
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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 ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z}$).
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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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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\section{Computational details}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\begin{turnpage}
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\begin{squeezetable}
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\begin{table}
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\caption{
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\label{tab:AE}
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Deviation from reference atomization energies ($\Delta \text{AE}$) in {\kcal} for various methods.}
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\begin{ruledtabular}
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\begin{tabular}{ldddddddddd}
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&
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& \mc{9}{c}{Deviation} \\
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\cline{3-11}
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& & \mc{3}{c}{cc-pVDZ} & \mc{3}{c}{cc-pVTZ} & \mc{3}{c}{cc-pVQZ} \\
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\cline{3-5} \cline{6-8} \cline{9-11}
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Molecule & \tabc{$\text{AE}_\text{ref}$\fnm[1]}
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& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
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& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
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& \tabc{CCSD(T)} & \tabc{CCSD(T)+LDA(val)} & \tabc{CCSD(T)+PBE(val)}
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\\
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\hline
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\ce{BeH} & 50.79 & -5.40 & -1.06 & 0.13 & -2.88 & -0.70 & 0.06 & -2.88 & -0.70 & 0.06 \\
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\ce{C2H2} & 402.76 & -32.84 & -9.65 & -3.40 & -14.97 & -2.04 & 0.40 & -14.97 & -2.04 & 0.40 \\
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\ce{C2H4} & 561.34 & -36.23 & -10.34 & -3.52 & -13.95 & -1.47 & 0.65 & -13.95 & -1.47 & 0.65 \\
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\ce{C2H6} & 710.20 & -41.08 & -11.03 & -3.58 & -13.74 & -0.59 & 1.14 & -13.74 & -0.59 & 1.14 \\
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\ce{CH} & 83.87 & -8.37 & -2.40 & -0.84 & -3.23 & -0.46 & 0.06 & -3.23 & -0.46 & 0.06 \\
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\ce{CH2 ^1A_1} & 180.62 & -15.24 & -4.30 & -1.52 & -5.80 & -0.72 & 0.11 & -5.80 & -0.72 & 0.11 \\
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\ce{CH2 ^3B_1} & 189.74 & -12.40 & -3.06 & -0.91 & -5.46 & -0.66 & 0.08 & -5.46 & -0.66 & 0.08 \\
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\ce{CH3} & 306.59 & -19.32 & -4.86 & -1.54 & -7.32 & -0.47 & 0.35 & -7.32 & -0.47 & 0.35 \\
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\ce{CH3Cl} & 394.52 & -28.65 & -9.20 & -3.33 & -12.26 & -2.46 & -0.14 & -12.26 & -2.46 & -0.14 \\
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\ce{CH4} & 418.87 & -23.65 & -5.87 & -1.82 & -7.85 & -0.04 & 0.71 & -7.85 & -0.04 & 0.71 \\
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\ce{CN} & 180.06 & -22.19 & -9.29 & -4.04 & -9.37 & -2.86 & -0.66 & -9.37 & -2.86 & -0.66 \\
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\ce{CO} & 258.88 & -17.69 & -7.25 & -2.85 & -7.61 & -1.92 & 0.19 & -7.61 & -1.92 & 0.19 \\
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\ce{CO2} & 388.59 & -32.41 & -12.85 & -5.06 & -14.81 & -3.59 & 0.21 & -14.81 & -3.59 & 0.21 \\
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\ce{CS} & 170.98 & -17.99 & -8.61 & -3.87 & -9.20 & -3.94 & -1.16 & -9.20 & -3.94 & -1.16 \\
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\ce{Cl2} & 59.07 & -17.53 & -6.92 & -3.13 & -12.90 & -4.15 & -1.54 & -12.90 & -4.15 & -1.54 \\
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\ce{ClF} & 62.57 & -20.15 & -7.50 & -3.33 & -15.66 & -4.79 & -1.81 & -15.66 & -4.79 & -1.81 \\
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\ce{ClO} & 64.53 & -23.51 & -8.86 & -4.28 & -17.64 & -5.59 & -2.37 & -17.64 & -5.59 & -2.37 \\
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\ce{F2} & 38.75 & -13.05 & -4.21 & -2.27 & -9.60 & -2.23 & -1.03 & -9.60 & -2.23 & -1.03 \\
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\ce{H2CO} & 373.21 & -28.23 & -9.55 & -3.58 & -11.77 & -2.18 & 0.24 & -11.77 & -2.18 & 0.24 \\
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\ce{H2O} & 232.56 & -23.76 & -7.46 & -2.64 & -12.58 & -2.70 & -0.41 & -12.58 & -2.70 & -0.41 \\
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\ce{H2O2} & 268.65 & -33.10 & -10.64 & -4.25 & -16.97 & -3.26 & -0.47 & -16.97 & -3.26 & -0.47 \\
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\ce{H2S} & 183.30 & -16.36 & -6.03 & -2.20 & -8.20 & -2.85 & -0.77 & -8.20 & -2.85 & -0.77 \\
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\ce{H3COH} & 511.83 & -39.23 & -11.74 & -4.10 & -16.86 & -2.51 & 0.32 & -16.86 & -2.51 & 0.32 \\
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\ce{H3CSH} & 473.49 & -36.11 & -11.81 & -4.28 & -15.76 & -3.58 & -0.42 & -15.76 & -3.58 & -0.42 \\
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\ce{HCN} & 311.52 & -29.06 & -10.31 & -3.93 & -11.79 & -2.09 & 0.24 & -11.79 & -2.09 & 0.24 \\
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\ce{HCO} & 278.28 & -23.23 & -8.64 & -3.41 & -10.56 & -2.67 & -0.20 & -10.56 & -2.67 & -0.20 \\
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\ce{HCl} & 107.20 & -9.00 & -3.27 & -1.20 & -4.73 & -1.62 & -0.49 & -4.73 & -1.62 & -0.49 \\
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\ce{HF} & 141.51 & -15.17 & -4.57 & -1.56 & -9.43 & -2.05 & -0.38 & -9.43 & -2.05 & -0.38 \\
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\ce{HOCl} & 165.79 & -27.13 & -9.39 & -3.99 & -16.71 & -4.34 & -1.33 & -16.71 & -4.34 & -1.33 \\
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\ce{Li2} & 24.20 & -1.51 & 0.16 & 1.69 & -0.36 & 0.21 & 0.67 & -0.36 & 0.21 & 0.67 \\
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\ce{LiF} & 139.37 & -16.94 & -6.28 & -1.45 & -9.42 & -2.80 & -0.01 & -9.42 & -2.80 & -0.01 \\
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\ce{LiH} & 57.90 & -5.91 & -0.94 & 0.34 & -2.49 & -0.01 & 0.33 & -2.49 & -0.01 & 0.33 \\
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\ce{N2} & 227.44 & -27.51 & -11.11 & -4.66 & -11.10 & -2.60 & -0.26 & -11.10 & -2.60 & -0.26 \\
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\ce{N2H4} & 436.70 & -49.83 & -16.11 & -5.78 & -21.00 & -3.47 & 0.04 & -21.00 & -3.47 & 0.04 \\
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\ce{NH} & 82.79 & -11.42 & -3.60 & -1.32 & -4.83 & -0.79 & -0.15 & -4.83 & -0.79 & -0.15 \\
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\ce{NH2} & 181.96 & -21.39 & -6.64 & -2.40 & -9.24 & -1.53 & -0.17 & -9.24 & -1.53 & -0.17 \\
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\ce{NH3} & 297.07 & -29.63 & -8.93 & -3.10 & -12.84 & -1.93 & -0.02 & -12.84 & -1.93 & -0.02 \\
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\ce{NO} & 152.19 & -20.59 & -8.79 & -3.86 & -8.92 & -2.64 & -0.53 & -8.92 & -2.64 & -0.53 \\
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\ce{Na2} & 17.10 & -1.45 & 1.38 & 7.38 & -0.85 & 0.07 & 3.70 & -0.85 & 0.07 & 3.70 \\
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\ce{NaCl} & 98.47 & -12.75 & -5.04 & -0.23 & -5.72 & -2.11 & 0.35 & -5.72 & -2.11 & 0.35 \\
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\ce{O2} & 120.54 & -16.69 & -6.99 & -3.42 & -9.90 & -3.38 & -1.32 & -9.90 & -3.38 & -1.32 \\
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\ce{OH} & 106.96 & -12.74 & -4.05 & -1.44 & -6.59 & -1.41 & -0.18 & -6.59 & -1.41 & -0.18 \\
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\ce{P2} & 115.95 & -27.26 & -12.31 & -5.29 & -13.17 & -4.86 & -1.04 & -13.17 & -4.86 & -1.04 \\
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\ce{PH2} & 153.97 & -16.75 & -5.93 & -2.14 & -7.81 & -2.43 & -0.48 & -7.81 & -2.43 & -0.48 \\
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\ce{PH3} & 241.47 & -22.81 & -8.00 & -2.86 & -10.50 & -3.23 & -0.63 & -10.50 & -3.23 & -0.63 \\
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\ce{S2} & 103.11 & -21.59 & -9.82 & -4.48 & -14.52 & -5.66 & -2.15 & -14.52 & -5.66 & -2.15 \\
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\ce{SO} & 125.80 & -30.35 & -11.23 & -5.32 & -22.91 & -7.19 & -2.98 & -22.91 & -7.19 & -2.98 \\
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\ce{SO2} & 259.77 & -73.75 & -27.66 & -13.33 & -56.56 & -18.44 & -7.90 & -56.56 & -18.44 & -7.90 \\
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\ce{Si2} & 73.41 & -12.46 & -3.18 & 0.07 & -6.65 & -0.20 & 1.73 & -6.65 & -0.20 & 1.73 \\
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\ce{Si2H6} & 535.47 & -42.67 & -14.71 & -4.94 & -20.94 & -6.44 & -1.18 & -20.94 & -6.44 & -1.18 \\
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\ce{SiH2 ^1A_1} & 153.68 & -13.21 & -4.31 & -1.48 & -8.00 & -2.78 & -0.84 & -8.00 & -2.78 & -0.84 \\
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\ce{SiH2 ^3B_1} & 133.26 & -11.42 & -3.93 & -1.25 & -7.75 & -3.10 & -1.00 & -7.75 & -3.10 & -1.00 \\
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\ce{SiH3} & 228.08 & -17.63 & -5.94 & -1.91 & -8.92 & -2.97 & -0.65 & -8.92 & -2.97 & -0.65 \\
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\ce{SiH4} & 324.59 & -23.03 & -7.65 & -2.44 & -10.85 & -3.35 & -0.59 & -10.85 & -3.35 & -0.59 \\
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\ce{SiO} & 192.36 & -31.99 & -11.69 & -5.33 & -21.42 & -6.15 & -2.06 & -21.42 & -6.15 & -2.06 \\
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\end{tabular}
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\end{ruledtabular}
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\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 ($E_\text{CCSDT(Q)/cc-pV(D+d)Z} - E_\text{CCSD(T)/cc-pV(D+d)Z}$).}
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\end{table}
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\end{squeezetable}
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\end{turnpage}
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\bibliography{../G2_srDFT}
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