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Pierre-Francois Loos 2019-05-20 09:42:12 +02:00
parent 36a7f3c6ce
commit 643e68a43b
2 changed files with 11 additions and 11 deletions
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Data/.DS_Store vendored
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Manuscript/Ex-srDFT.tex
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@ -401,14 +401,14 @@ The FC density-based correction is used consistently with the FC approximation i
\\
\\
Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00
& & &
& & &
& & &
& 0.02 & -0.02 & -0.02
& 0.13 & 0.02 & 0.00
& 0.15 & 0.03 & 0.00
\\
& $1\,^{1}\Sigma_g^+ \ra 2\,^{1}\Sigma_g^+$ & Val. & 2.40 & 0.10 & 0.02 & 0.00
& & &
& & &
& & &
& 0.02 & -0.03 & -0.02
& 0.09 & 0.01 & 0.00
& 0.11 & 0.02 & 0.00
\\
\\
Hydrogen sulfide & $1\,^{1}A_1 \ra 1\,^{1}A_2$ & Ryd. & 6.10 & 0.19 & 0.08 & 0.05
@ -498,14 +498,14 @@ The FC density-based correction is used consistently with the FC approximation i
& 0.02 & 0.00
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00
& 0.1 &
& 0.10 &
& 0.14 &
& &
& 0.12 &
\\
& $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01
& &
& &
& &
& & 0.00
& & 0.04
& & 0.04
\\
\\
Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43 & -0.12 & -0.04