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Fix dinitrogen TBE

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This commit is contained in:
Mickaël Véril 2020-09-22 14:21:18 +02:00
parent 2e2404747d
commit 37cf2f9d2f
2 changed files with 4 additions and 4 deletions
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4
static/data/abs/dinitrogen_TBE(Full)_CBS.dat
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@ -11,9 +11,9 @@
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.95 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false

4
static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat
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@ -11,9 +11,9 @@
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false