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Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ

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Mickaël Véril 2020-09-13 18:16:15 +02:00
parent 0cbee99f78
commit 8dcab0b702
1 changed files with 1 additions and 1 deletions
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static/data/abs/nitrosomethane_ADC(2)_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false