siunitx 在表格中的怪异行为

Question 1

排版表格的可能更好的方法。

应为列S指定位数；最后五行应所有条目居中（将最后两行的数字在句点处对齐没有任何意义）。

我还建议仔细将音符标记与指数分开。还有其他一些修复方法（\si{MHz}例如，音符）。

\documentclass[a4paper]{article}
\usepackage{siunitx} % use this package module for SI units
\usepackage{booktabs}
\usepackage{enumitem}

\newcommand{\tn}[1]{\textsuperscript{#1}}
\newcommand{\TN}[1]{\makebox[0pt][l]{\tn{#1}}}

\begin{document}

\begin{table*}% table* allows a table to spawn the entire width of the page.

\caption{Spectroscopic Parameters and Relative Energies Calculated at the 
  MP2/6-311++G(d,p) Level of Theory for the Lowest-Energy Conformers of Synephrine}
\label{C3-table:2} % should go after \caption

\centering
\setlength{\tabcolsep}{0pt}
\sisetup{table-align-text-post=false}

\begin{tabular*}{\textwidth}{ @{\extracolsep{\fill}} l *{4}{S[table-format=4.5(2)]} @{} }
\toprule
 & {Rotamer $I$} & {Rotamer $II$} & {Rotamer $III$} & {Rotamer $IV$} \\
\midrule
$A$\tn{a}       & 3065.6858(11)\TN{b} & 3064.85192(78) & 2479.83963(70) & 2478.4259(21)\\
$B$             &  540.46172(20)      &  538.62660(18) &  614.51086(19) &  613.38156(16)\\
$C$             &  498.99506(17)      &  501.10248(14) &  582.56681(33) &  584.25597(24)\\
$\chi_{aa}$     &    2.3300(70)       &    2.3960(63)  &    1.3220(75)  &    1.257(35)\\
$\chi_{bb}$     &   -2.9628(70)       &   -2.7624(76)  &   -3.7288(81)  &   -3.514(23)\\
$\chi_{cc}$     &    0.6328(70)       &    0.3724(76)  &    2.4068(81)  &    2.257(23)\\
$\mu_{a}$\tn{c} & {Y}                 & {Y}           & {N}             & {N} \\
$\mu_{b}$\tn{c} & {Y}                 & {Y}           & {Y}             & {Y} \\
$\mu_{c}$\tn{c} & {Y}                 & {Y}           & {N}             & {Y} \\
$N$\tn{e}       & \num{24}            & \num{26}      & \num{19}        & \num{25} \\
$\sigma$\tn{e}  & \num{2.3}           & \num{2.3}     & \num{3.5}       & \num{3.3} \\
\bottomrule
\end{tabular*}

\raggedright\footnotesize

\begin{enumerate}[label=\tn{\alph*},leftmargin=*]
\item $A$, $B$, and $C$ are the rotational constants (in \si{MHz});
      $\chi_{aa}$, $\chi_{bb}$, and $\chi_{cc}$ are elements of the $^{14}$N 
      nuclear quadrupole coupling tensor (in \si{MHz}).

\item Standard errors indicated in parentheses in units of the last digit. 

\item Y (yes) and N (no) indicate whether $a$-, $b$-, and $c$-type transitions
      were observed for each structure.

\item Number of fitted transitions.

\item Root mean square of the fit (in \si{kHz}).
\end{enumerate}

\end{table*}

\end{document}

Answer

排版表格的可能更好的方法。

应为列S指定位数；最后五行应所有条目居中（将最后两行的数字在句点处对齐没有任何意义）。

我还建议仔细将音符标记与指数分开。还有其他一些修复方法（\si{MHz}例如，音符）。

\documentclass[a4paper]{article}
\usepackage{siunitx} % use this package module for SI units
\usepackage{booktabs}
\usepackage{enumitem}

\newcommand{\tn}[1]{\textsuperscript{#1}}
\newcommand{\TN}[1]{\makebox[0pt][l]{\tn{#1}}}

\begin{document}

\begin{table*}% table* allows a table to spawn the entire width of the page.

\caption{Spectroscopic Parameters and Relative Energies Calculated at the 
  MP2/6-311++G(d,p) Level of Theory for the Lowest-Energy Conformers of Synephrine}
\label{C3-table:2} % should go after \caption

\centering
\setlength{\tabcolsep}{0pt}
\sisetup{table-align-text-post=false}

\begin{tabular*}{\textwidth}{ @{\extracolsep{\fill}} l *{4}{S[table-format=4.5(2)]} @{} }
\toprule
 & {Rotamer $I$} & {Rotamer $II$} & {Rotamer $III$} & {Rotamer $IV$} \\
\midrule
$A$\tn{a}       & 3065.6858(11)\TN{b} & 3064.85192(78) & 2479.83963(70) & 2478.4259(21)\\
$B$             &  540.46172(20)      &  538.62660(18) &  614.51086(19) &  613.38156(16)\\
$C$             &  498.99506(17)      &  501.10248(14) &  582.56681(33) &  584.25597(24)\\
$\chi_{aa}$     &    2.3300(70)       &    2.3960(63)  &    1.3220(75)  &    1.257(35)\\
$\chi_{bb}$     &   -2.9628(70)       &   -2.7624(76)  &   -3.7288(81)  &   -3.514(23)\\
$\chi_{cc}$     &    0.6328(70)       &    0.3724(76)  &    2.4068(81)  &    2.257(23)\\
$\mu_{a}$\tn{c} & {Y}                 & {Y}           & {N}             & {N} \\
$\mu_{b}$\tn{c} & {Y}                 & {Y}           & {Y}             & {Y} \\
$\mu_{c}$\tn{c} & {Y}                 & {Y}           & {N}             & {Y} \\
$N$\tn{e}       & \num{24}            & \num{26}      & \num{19}        & \num{25} \\
$\sigma$\tn{e}  & \num{2.3}           & \num{2.3}     & \num{3.5}       & \num{3.3} \\
\bottomrule
\end{tabular*}

\raggedright\footnotesize

\begin{enumerate}[label=\tn{\alph*},leftmargin=*]
\item $A$, $B$, and $C$ are the rotational constants (in \si{MHz});
      $\chi_{aa}$, $\chi_{bb}$, and $\chi_{cc}$ are elements of the $^{14}$N 
      nuclear quadrupole coupling tensor (in \si{MHz}).

\item Standard errors indicated in parentheses in units of the last digit. 

\item Y (yes) and N (no) indicate whether $a$-, $b$-, and $c$-type transitions
      were observed for each structure.

\item Number of fitted transitions.

\item Root mean square of the fit (in \si{kHz}).
\end{enumerate}

\end{table*}

\end{document}

Question 2

为了使故事简短，我将 TeXnician 的评论放在代码中，我很乐意删除此帖子。除了这个技巧之外，您还需要将第一行中的项目放在括号中，请参阅 siunitx 手册表 7。

\documentclass[a4paper,12pt,numbered,print,index]{article}
\usepackage{siunitx} % use this package module for SI units
\usepackage{multirow}
\usepackage{multicol}
\usepackage{tabularx}
\usepackage{booktabs}
\sisetup{table-format=4.5(2)}
\begin{document}
\begin{table*}% table* allows a table to spawn the entire width of the page.
    \label{C3-table:2}
    \caption{Spectroscopic Parameters and Relative Energies Calculated at the MP2/6-311++G(d,p) Level of Theory for the Lowest-Energy Conformers of Synephrine}
    \centering
    \begin{tabular}{lSSSS}
      \toprule
 & {Rotamer $ I $}   & {Rotamer $ II $} & {Rotamer $ III $} & {Rotamer $ IV $} \\
   \midrule
$ A^{a} $      &3065.6858(11)$ ^{b} $   &3064.85192(78) &2479.83963(70) &2478.4259(21)\\
$ B $          &540.46172(20)   &538.62660(18)  &614.51086(19)  &613.38156(16)\\
$ C  $         &498.99506(17)   &501.10248(14)  &582.56681(33)  &584.25597(24)\\
$ \chi_{aa} $  &  2.3300(70)    &  2.3960(63)   &  1.3220(75)   &  1.257(35)\\
$ \chi_{bb} $  & -2.9628(70)    & -2.7624(76)   & -3.7288(81)   & -3.514(23)\\
$ \chi_{cc} $  &  0.6328(70)    &  0.3724(76)   &  2.4068(81)   &  2.257(23)\\
$ \mu_{a}^{c} $& {Y}               & {Y}              & {N}              & {N}\\
$ \mu_{b}^{c} $& {Y}               & {Y}              & {Y}              & {Y}\\
$ \mu_{c}^{c} $& {Y}               & {Y}              & {N}              & {Y}\\
$ N^{e} $      &24              &26             &19             &25\\
$\sigma^{e}$   &2.3             &2.3            &3.5            &3.3\\
    \bottomrule
    \end{tabular}
    \caption*{ \small $ ^{a}A $, $ B $, and $ C $ are the rotational constants (in $ MHz $); $ \chi_{aa} $, $ \chi_{bb} $, and $ \chi_{cc} $ are elements of the $ ^{14} $N nuclear quadrupole coupling tensor (in $ MHz $). $ ^{b} $Standard errors indicated in parentheses in units of the last digit. $ ^{c} $Y (yes) and N (no) indicate whether $ a- $, $ b- $, and $ c- $type transitions were observed for each structure. $ ^{d} $Number of fitted transitions. $ ^{e} $Root mean square of the fit (in $ kH $z).}
\end{table*}

\end{document}

Answer

为了使故事简短，我将 TeXnician 的评论放在代码中，我很乐意删除此帖子。除了这个技巧之外，您还需要将第一行中的项目放在括号中，请参阅 siunitx 手册表 7。

\documentclass[a4paper,12pt,numbered,print,index]{article}
\usepackage{siunitx} % use this package module for SI units
\usepackage{multirow}
\usepackage{multicol}
\usepackage{tabularx}
\usepackage{booktabs}
\sisetup{table-format=4.5(2)}
\begin{document}
\begin{table*}% table* allows a table to spawn the entire width of the page.
    \label{C3-table:2}
    \caption{Spectroscopic Parameters and Relative Energies Calculated at the MP2/6-311++G(d,p) Level of Theory for the Lowest-Energy Conformers of Synephrine}
    \centering
    \begin{tabular}{lSSSS}
      \toprule
 & {Rotamer $ I $}   & {Rotamer $ II $} & {Rotamer $ III $} & {Rotamer $ IV $} \\
   \midrule
$ A^{a} $      &3065.6858(11)$ ^{b} $   &3064.85192(78) &2479.83963(70) &2478.4259(21)\\
$ B $          &540.46172(20)   &538.62660(18)  &614.51086(19)  &613.38156(16)\\
$ C  $         &498.99506(17)   &501.10248(14)  &582.56681(33)  &584.25597(24)\\
$ \chi_{aa} $  &  2.3300(70)    &  2.3960(63)   &  1.3220(75)   &  1.257(35)\\
$ \chi_{bb} $  & -2.9628(70)    & -2.7624(76)   & -3.7288(81)   & -3.514(23)\\
$ \chi_{cc} $  &  0.6328(70)    &  0.3724(76)   &  2.4068(81)   &  2.257(23)\\
$ \mu_{a}^{c} $& {Y}               & {Y}              & {N}              & {N}\\
$ \mu_{b}^{c} $& {Y}               & {Y}              & {Y}              & {Y}\\
$ \mu_{c}^{c} $& {Y}               & {Y}              & {N}              & {Y}\\
$ N^{e} $      &24              &26             &19             &25\\
$\sigma^{e}$   &2.3             &2.3            &3.5            &3.3\\
    \bottomrule
    \end{tabular}
    \caption*{ \small $ ^{a}A $, $ B $, and $ C $ are the rotational constants (in $ MHz $); $ \chi_{aa} $, $ \chi_{bb} $, and $ \chi_{cc} $ are elements of the $ ^{14} $N nuclear quadrupole coupling tensor (in $ MHz $). $ ^{b} $Standard errors indicated in parentheses in units of the last digit. $ ^{c} $Y (yes) and N (no) indicate whether $ a- $, $ b- $, and $ c- $type transitions were observed for each structure. $ ^{d} $Number of fitted transitions. $ ^{e} $Root mean square of the fit (in $ kH $z).}
\end{table*}

\end{document}

siunitx 在表格中的怪异行为

！更新！

原始问题，现在这第一的问题的一部分！

问题的第二部分！

答案1

答案2

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