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Fix f of diazomethane 1 ^1B_1 (thanks Denis)

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This commit is contained in:
Mickaël Véril 2020-08-26 12:55:05 +02:00
parent 67727dcab1
commit 72c81981e8
3 changed files with 3 additions and 3 deletions
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2
docs/examples/tbe.tex
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@ -73,7 +73,7 @@
&$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.0 &4.38 & {\exCI}/AVTZ &AVQZ & 4.38 \\
&$^3B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & &98.9 &6.45 & & & 6.45 \\
Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &90.1 &3.14 &{\exCI}/AVTZ & dAVQZ &3.13 \\
&$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.002 &93.8 &5.54 & & &5.59 \\
&$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.016 &93.8 &5.54 & & &5.59 \\
&$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.210 &91.4 &5.90 & & & 5.89 \\
&$^3A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &97.7 &2.79$^a$ & {\exCI}/AVDZ & dAVQZ &2.80 \\
&$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\

2
static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.016 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false

2
static/data/abs/diazomethane_TBE_CBS.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false