mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
72 lines
4.7 KiB
TeX
72 lines
4.7 KiB
TeX
% 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}{aug-cc-pVDZ}
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\newcommand{\AVTZ}{aug-cc-pVTZ}
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\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
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\newcommand{\AVQZ}{aug-cc-pVQZ}
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\newcommand{\ACVQZ}{aug-cc-pCVQZ}
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\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
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\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
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\newcommand{\AVPZ}{aug-cc-pV5Z}
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\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
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\begin{dfbOptions}
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\format{exoticcolumn}
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\initialState[\ce{CClF}]{^1A^\prime}
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\initialState[Formylfluoride]{^1A^\prime}
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\initialState[\ce{HCCl}]{^1A^\prime}
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\initialState[\ce{HCF}]{^1A^\prime}
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\initialState[\ce{HCP}]{^1\Sigma^+}
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\initialState[\ce{HPO}]{^1A^\prime}
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\initialState[\ce{HPS}]{^1A^\prime}
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\initialState[\ce{HSiF}]{^1A^\prime}
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\end{dfbOptions}
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\begin{tabular}
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& & \multicolumn{16}{c}{\AVTZ} \\
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& &TBE(FC) & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSDR(3) & CCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 [TM] & SCS-CC2 [TM] & SOS-ADC(2) [QM] & ADC(2) & ADC(3) & ADC(2.5) \\
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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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\ce{CCl2} & $^1B_1$ &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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\ce{CClF} & $^1A^{\prime\prime}$ &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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\ce{CF2} & $^1B_1$ &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 & $^1A^{\prime\prime}$ &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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& $^3A^{\prime\prime}$ &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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\ce{HCCl} & $^1A^{\prime\prime}$ &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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\ce{HCF} &$^1A^{\prime\prime}$ &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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\ce{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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\ce{HPO} & $^1A^{\prime\prime}$ &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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\ce{HPS} & $^1A^{\prime\prime}$ &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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\ce{HSiF} & $^1A^{\prime\prime}$ &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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\ce{SiCl2} &$^1B_1$ &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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\end{tabular} |