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Pierre-Francois Loos 2020-12-18 08:34:30 +01:00
parent 8637eb74f5
commit 4474e1c005
4 changed files with 3 additions and 3 deletions
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Data/FCI-all.xlsx
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Manuscript/QUESTDB.bib
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@ -1,7 +1,7 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-11-29 21:13:50 +0100
%% Created for Pierre-Francois Loos at 2020-12-09 21:02:48 +0100
%% Saved with string encoding Unicode (UTF-8)

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Manuscript/QUEST_WIREs.tex
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@ -945,7 +945,7 @@ AVXZ stands for aug-cc-pVXZ.
345 & & $^1A' (\text{n.d.})$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & FCI/AVTZ & Y \\
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{n.d.}) & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & 1.557 & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
349 & & $^1A_g (\pi \ra \pi^*)$ & V & 63 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
350 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.36 & CC3/AVTZ & N \\
351 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 3.73 & CC3/AVTZ & N \\

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Manuscript/SI/QUEST_WIREs-SI.tex
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@ -203,7 +203,7 @@ For the dipole-allowed transitions, we provide the corresponding values of the o
\headrow & Nature & $f$ & \%$T_1$& {\Pop} & {\AVDZ} & {\AVTZ}& {\Pop} & {\AVDZ} &Th.$^a$ &Th.$^b$ &Th.$^c$ &Exp.$^d$ &Exp.$^e$&Exp.$^f$ &Exp.$^g$\\
Benzoquinone &$^1B_{1g} (n \ra \pis)$ & &85.3 &2.85 &2.81 &2.79 &2.87 &2.84 &2.50 &2.39 &2.74 & & &2.52 &2.49 \\
&$^1A_u (n \ra \pis)$ & &84.1 &2.99 &2.95 &2.94 &3.01 &2.97 &2.50 &2.43 &2.86 & & &2.49 &2.48 \\
&$^1A_g (n,n \ra \pis,\pis)$ & &0.0 &5.92 &5.94 &6.02 &5.79 &5.84 &4.41 &4.36 & & & & &\\
&$^1A_g (n,n \ra \pis,\pis)$ & &0.0 &5.92 &5.94 &6.02 &5.79 &5.83 &4.41 &4.36 & & & & &\\
&$^1B_{3g} (\pi \ra \pis)$ & &88.6 &4.66 &4.58 &4.53 &4.71 &4.63 &4.19 &4.01 &4.44 &4.3 &4.09 &4.07 &\\
&$^1B_{1u} (\pi \ra \pis)$ &0.471 &88.4 &5.71 &5.63 &5.58 &5.75 &5.67 &5.15 &5.09 &5.47 &5.38--5.70 &5.08 &5.12 &\\
&$^1B_{3u} (n \ra \pis)$ &0.001 &79.8 &5.95 &5.77 &5.75 &5.96 &5.81 &5.15 &4.91 &5.71 & & & &\\