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Fix the inversion of 3 and 4 ^1A^\prime of formamide

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Mickaël Véril 2021-03-29 17:11:11 +02:00 committed by Anthony Scemama
parent baca7f5d96
commit 2ae35850e1
2 changed files with 4 additions and 4 deletions
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4
static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true
1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true
1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false

4
static/data/abs/formamide_TBE(Full)_CBS.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true
1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true
1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true
1 1 A^\prime 4 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false