mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
61 lines
3.0 KiB
TeX
61 lines
3.0 KiB
TeX
% methods
|
|
\newcommand{\TDDFT}{TD-DFT}
|
|
\newcommand{\CASSCF}{CASSCF}
|
|
\newcommand{\CASPT}{CASPT2}
|
|
\newcommand{\ADC}[1]{ADC(#1)}
|
|
\newcommand{\CC}[1]{CC#1}
|
|
\newcommand{\CCSD}{CCSD}
|
|
\newcommand{\EOMCCSD}{EOM-CCSD}
|
|
\newcommand{\CCSDT}{CCSDT}
|
|
\newcommand{\CCSDTQ}{CCSDTQ}
|
|
\newcommand{\CI}{CI}
|
|
\newcommand{\sCI}{sCI}
|
|
\newcommand{\exCI}{exCI}
|
|
\newcommand{\FCI}{FCI}
|
|
|
|
% basis
|
|
\newcommand{\Pop}{6-31+G(d)}
|
|
\newcommand{\AVDZ}{aug-cc-pVDZ}
|
|
\newcommand{\AVTZ}{aug-cc-pVTZ}
|
|
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
|
|
\newcommand{\AVQZ}{aug-cc-pVQZ}
|
|
\newcommand{\ACVQZ}{aug-cc-pCVQZ}
|
|
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
|
|
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
|
|
\newcommand{\AVPZ}{aug-cc-pV5Z}
|
|
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
|
|
|
|
\begin{tabular}
|
|
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
|
|
& &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\
|
|
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
|
|
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
|
|
\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\
|
|
& $^1A_2$ &4.46 &4.40 &4.35 &4.37 &4.36 &4.34 &4.33 &4.36\\
|
|
& $^3B_1$ &1.10 &1.20 &1.20 &1.21 &1.21 &1.19 &1.19 &1.21\\
|
|
& $^3A_2$ &4.41 &4.34 &4.28 &4.30 &4.29 &4.28 &4.26 &4.29\\
|
|
\ce{CClF} & $^1A^{\prime\prime}$ &3.66 &3.63 &3.56 &3.55 &3.55 &3.53 &3.53 &3.55\\
|
|
\ce{CF2} & $^1B_1$ &5.18 &5.12 &5.07 &5.06 & &5.02 &5.02 &5.05\\
|
|
& $^3B_1$ &2.71 &2.71 &2.76 &2.77 & &2.75 &2.75 &2.77\\
|
|
Difluorodiazirine&$^1B_1$ &3.83 &3.80 &3.74 &3.73 & &&&\\
|
|
&$^1A_2$ &7.13 &7.11 &7.02 &7.00 & &&&\\
|
|
&$^1B_2$ &8.51 &8.45 &8.50 &8.52 & &&&\\
|
|
&$^3B_1$ &3.09 &3.06 &3.03 &3.03 & &&&\\
|
|
&$^3B_2$ &5.48 &5.47 &5.45 &5.47 & &&&\\
|
|
&$^3B_1$ &5.86 &5.83 &5.81 &5.82 & &&&\\
|
|
Formylfluoride & $^1A^{\prime\prime}$ &6.09 &6.03 &5.99 &5.99 & &5.98 &5.97 &6.00\\
|
|
& $^3A^{\prime\prime}$ &5.72 &5.65 &5.62 &5.63 & &5.62 &5.61 &5.64\\
|
|
\ce{HCCl} & $^1A^{\prime\prime}$ &2.05 &2.02 &1.97 &1.96 &1.96 &1.95 &1.94 &1.96\\
|
|
\ce{HCF} &$^1A^{\prime\prime}$ &2.58 &2.53 &2.49 &2.49 & &2.47 &2.47 &2.49\\
|
|
\ce{HCP} & $^1\Sigma^-$ &5.19 &5.06 &4.85 &4.83 &4.83 &4.82 &4.81 &4.82\\
|
|
& $^1\Delta$ &5.48 &5.33 &5.15 &5.12 &5.11 &5.11 &5.09 &5.10\\
|
|
& $^3\Sigma^+$&3.44 &3.47 &3.45 &3.46 &3.46 &3.46 &3.44 &3.47\\
|
|
& $^3\Delta$ &4.40 &4.35 &4.22 &4.21 &4.21 &4.20 &4.20 &4.20\\
|
|
\ce{HPO} & $^1A^{\prime\prime}$ &2.49 &2.47 &2.46 &2.47 &2.47 &2.47 &2.47 &2.48\\
|
|
\ce{HPS} & $^1A^{\prime\prime}$ &1.57 &1.60 &1.59 &1.60 &1.59 &1.59 &1.59 &1.61\\
|
|
\ce{HSiF} & $^1A^{\prime\prime}$ &3.09 &3.08 &3.07 &3.07 &3.06 &3.06 &3.06 &3.07\\
|
|
\ce{SiCl2} &$^1B_1$ &3.94 &3.93 &3.90 &3.91 &3.91 &3.91 &3.90 &3.92\\
|
|
&$^3B_1$ &2.39 &2.45 &2.48 &2.49 &2.52 &2.52 &2.52 &2.50\\
|
|
Silylidene &$^1A_2$ &2.14 &2.18 &2.15 &2.16 &2.15 &2.16 &2.15 &2.16\\
|
|
&$^1B_2$ &3.88 &3.81 &3.78 &3.79 &3.78 &3.78 &3.78 &3.80\\
|
|
\end{tabular} |