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Pierre-Francois Loos 2019-05-25 09:21:20 +02:00
parent 1cc007d587
commit 1f0d4cc089
1 changed files with 20 additions and 20 deletions
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Manuscript/Ex-srDFT.tex
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@ -378,30 +378,30 @@ The FC density-based correction is used consistently with the FC approximation i
& \tabc{AVDZ} & \tabc{AVTZ} & \tabc{AVQZ}
\\
\hline
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.02
& -0.04 & -0.02 & 0.00
& -0.07 & -0.03 & 0.00
& -0.07 & -0.03 & 0.00
Ammonia & $1\,^{1}A_{1} \ra 1\,^{1}A_{2}$ & Ryd. & 6.66 & -0.18 & -0.07 & -0.04
& -0.04 & -0.02 & -0.01
& -0.07 & -0.03 & -0.02
& -0.07 & -0.03 & -0.02
\\
& $1\,^{1}A_{1} \ra 1\,^{1}E$ & Ryd. & 8.21 & -0.13 & -0.05 & 0.01
& 0.01 & 0.00 & 0.04
& -0.03 & -0.01 & 0.03
& -0.03 & 0.00 & 0.03
& $1\,^{1}A_{1} \ra 1\,^{1}E$ & Ryd. & 8.21 & -0.13 & -0.05 & -0.02
& 0.01 & 0.00 & -0.03
& -0.03 & -0.01 & 0.00
& -0.03 & 0.00 & -0.01
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.49
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
& $1\,^{1}A_{1} \ra 2\,^{1}A_{1}$ & Ryd. & 8.65 & 1.03 & 0.68 & 0.47
& 1.17 & 0.73 & 0.46
& 1.12 & 0.72 & 0.48
& 1.11 & 0.71 & 0.48
\\
& $1\,^{1}A_{1} \ra 2\,^{1}A_{2}$ & Ryd. & 8.65 & 1.22 & 0.77 & 0.60
& 1.17 & 0.73 & 0.75
& 1.13 & 0.72 & 0.74
& 1.13 & 0.71 & 0.78
& $1\,^{1}A_{1} \ra 2\,^{1}A_{2}$ & Ryd. & 8.65 & 1.22 & 0.77 & 0.59
& 1.36 & 0.83 & 0.58
& 1.33 & 0.81 & 0.60
& 1.32 & 0.81 & 0.59
\\
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 9.19 & -0.18 & -0.06 & -0.02
& 1.36 & 0.83 & 0.63
& 1.33 & 0.81 & 0.62
& 1.32 & 0.81 & 0.61
& $1\,^{1}A_{1} \ra 1\,^{3}A_{2}$ & Ryd. & 9.19 & -0.18 & -0.06 & -0.03
& -0.03 & 0.00 & -0.02
& -0.07 & -0.02 & -0.03
& -0.07 & -0.01 & -0.03
\\
\\
Carbon dimer\fnm[1] & $1\,^{1}\Sigma_g^+ \ra 1\,^{1}\Delta_g$ & Val. & 2.06 & 0.15 & 0.03 & 0.00