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Update TBE example

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Mickaël Véril 2019-12-18 14:35:07 +01:00
parent c2b05cb44a
commit 83b4bb3c7f
1 changed files with 121 additions and 121 deletions
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docs/example-tbe.tex
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@ -14,14 +14,14 @@
\newcommand{\FCI}{FCI} \newcommand{\FCI}{FCI}
% basis % basis
\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} \newcommand{\AVDZ}{aug-cc-pVDZ}
\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} \newcommand{\AVTZ}{aug-cc-pVTZ}
\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} \newcommand{\DAVTZ}{d-aug-cc-pVTZ}
\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} \newcommand{\AVQZ}{aug-cc-pVQZ}
\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} \newcommand{\DAVQZ}{d-aug-cc-pVQZ}
\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} \newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z} \newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} \newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)} \newcommand{\PopleDZ}{6-31+G(d)}
% greek shortcut % greek shortcut
@ -121,7 +121,7 @@
Methanimine &$^1A''(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\ Methanimine &$^1A''(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\
&$^3A'' (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\ &$^3A'' (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\
Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\ Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^a$ & {\exCI}/AVDZ & AVQZ &1.95 \\
&$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &4.72 & {\exCI}/AVTZ & AVQZ & 4.69 \\ &$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &\emph{4.72} & {\exCI}/AVTZ & AVQZ & \emph{4.69} \\
&$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\ &$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\ &$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\ &$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
@ -141,4 +141,4 @@
& $^3B_1 (\Ryd; n \rightarrow 3s)$ & &98.1 &7.25 & & &7.33 \\ & $^3B_1 (\Ryd; n \rightarrow 3s)$ & &98.1 &7.25 & & &7.33 \\
& $^3A_2 (\Ryd; n \rightarrow 3p)$ & &98.0 &9.24 & & &9.30 \\ & $^3A_2 (\Ryd; n \rightarrow 3p)$ & &98.0 &9.24 & & &9.30 \\
& $^3A_1 (\Ryd; n \rightarrow 3s)$ & &98.2 &9.54 & & &9.59 \\ & $^3A_1 (\Ryd; n \rightarrow 3s)$ & &98.2 &9.54 & & &9.59 \\
\end{tabular} \end{tabular}