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Fix number for nitrosomethane CC3 6-31+G(d)

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Mickaël Véril 2020-03-11 10:52:16 +01:00
parent 14446864b5
commit 91781b1c1d
1 changed files with 1 additions and 1 deletions
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static/data/abs/nitrosomethane_CC3_6-31+G(d).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) 2.02 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false