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Fix bug in nitrosomethane

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This commit is contained in:
Mickaël Véril 2020-02-27 10:28:08 +01:00
parent a986d9ae72
commit 559c8d5eb7
2 changed files with 2 additions and 2 deletions
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2
static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
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@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false

2
static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ true
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false